Molecule SMILES: [O-]C(=O)C1C2CC1[NH2+]2
Rotational constants A, B, C (GHz): 4.68018, 1.60192, 1.38082
Dipole moment mu (Debye): 12.8573
Isotropic polarizability alpha (Bohr^3): 65.3
HOMO energy (Hartree): -0.1829
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 882.6071
Zero-point vibrational energy (Hartree): 0.119684
Internal energy at 0 K (Hartree): -399.708212
Internal energy at 298.15 K (Hartree): -399.701486
Enthalpy at 298.15 K (Hartree): -399.700542
Free energy at 298.15 K (Hartree): -399.740212
Heat capacity at 298.15 K (cal/mol K): 25.276
Atomization energy at 0 K (kcal/mol): -1417.8076397981
Atomization energy at 298.15 K (kcal/mol): -1426.918442969
Atomization enthalpy at 298.15 K (kcal/mol): -1435.215994476
Atomization free energy at 298.15 K (kcal/mol): -1317.252460093