Molecule SMILES: [O-]C(=O)CC(=[NH2+])N1CC1
Rotational constants A, B, C (GHz): 2.43963, 1.01362, 0.87654
Dipole moment mu (Debye): 0.9265
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1361.1831
Zero-point vibrational energy (Hartree): 0.132855
Internal energy at 0 K (Hartree): -455.170441
Internal energy at 298.15 K (Hartree): -455.159918
Enthalpy at 298.15 K (Hartree): -455.158974
Free energy at 298.15 K (Hartree): -455.20863
Heat capacity at 298.15 K (cal/mol K): 35.18
Atomization energy at 0 K (kcal/mol): -1655.065655153
Atomization energy at 298.15 K (kcal/mol): -1663.5709121391
Atomization enthalpy at 298.15 K (kcal/mol): -1673.053828147
Atomization free energy at 298.15 K (kcal/mol): -1542.273422439