Molecule SMILES: NC(=O)C1NC1CO
Rotational constants A, B, C (GHz): 4.27652, 1.23297, 1.10404
Dipole moment mu (Debye): 5.0934
Isotropic polarizability alpha (Bohr^3): 62.25
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1080.4218
Zero-point vibrational energy (Hartree): 0.130348
Internal energy at 0 K (Hartree): -417.053808
Internal energy at 298.15 K (Hartree): -417.045004
Enthalpy at 298.15 K (Hartree): -417.04406
Free energy at 298.15 K (Hartree): -417.088001
Heat capacity at 298.15 K (cal/mol K): 30.884
Atomization energy at 0 K (kcal/mol): -1485.725448904
Atomization energy at 298.15 K (kcal/mol): -1494.420213608
Atomization enthalpy at 298.15 K (kcal/mol): -1503.31076112
Atomization free energy at 298.15 K (kcal/mol): -1379.552808631