Molecule SMILES: CN=C1NCC(=O)CO1
Rotational constants A, B, C (GHz): 4.3932, 1.05578, 0.88811
Dipole moment mu (Debye): 0.6485
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1281.3937
Zero-point vibrational energy (Hartree): 0.136107
Internal energy at 0 K (Hartree): -455.167924
Internal energy at 298.15 K (Hartree): -455.159248
Enthalpy at 298.15 K (Hartree): -455.158304
Free energy at 298.15 K (Hartree): -455.201994
Heat capacity at 298.15 K (cal/mol K): 31.147
Atomization energy at 0 K (kcal/mol): -1653.486215
Atomization energy at 298.15 K (kcal/mol): -1663.150481109
Atomization enthalpy at 298.15 K (kcal/mol): -1672.633397117
Atomization free energy at 298.15 K (kcal/mol): -1538.109272715