Molecule SMILES: [O-]C(=O)C1CC[NH2+]CC1
Rotational constants A, B, C (GHz): 3.16025, 1.13046, 0.87839
Dipole moment mu (Debye): 16.665
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.1526
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.1283
Electronic spatial extent r2 (Bohr^2): 1305.3669
Zero-point vibrational energy (Hartree): 0.173889
Internal energy at 0 K (Hartree): -440.26006
Internal energy at 298.15 K (Hartree): -440.251655
Enthalpy at 298.15 K (Hartree): -440.250711
Free energy at 298.15 K (Hartree): -440.293809
Heat capacity at 298.15 K (cal/mol K): 32.042
Atomization energy at 0 K (kcal/mol): -1859.5639356541
Atomization energy at 298.15 K (kcal/mol): -1872.064542443
Atomization enthalpy at 298.15 K (kcal/mol): -1883.326446466
Atomization free energy at 298.15 K (kcal/mol): -1724.2372272411