Molecule SMILES: O=C1C2C3NC(C23)C1=O
Rotational constants A, B, C (GHz): 2.82179, 1.93469, 1.39465
Dipole moment mu (Debye): 5.9937
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0773
HOMO-LUMO gap (Hartree): 0.1517
Electronic spatial extent r2 (Bohr^2): 890.7241
Zero-point vibrational energy (Hartree): 0.102296
Internal energy at 0 K (Hartree): -436.656637
Internal energy at 298.15 K (Hartree): -436.650112
Enthalpy at 298.15 K (Hartree): -436.649168
Free energy at 298.15 K (Hartree): -436.687627
Heat capacity at 298.15 K (cal/mol K): 25.699
Atomization energy at 0 K (kcal/mol): -1481.938432089
Atomization energy at 298.15 K (kcal/mol): -1490.287439334
Atomization enthalpy at 298.15 K (kcal/mol): -1497.991367327
Atomization free energy at 298.15 K (kcal/mol): -1384.9933116611