Molecule SMILES: O=C1C2NC2C11CO1
Rotational constants A, B, C (GHz): 3.20308, 2.34688, 1.60437
Dipole moment mu (Debye): 3.7546
Isotropic polarizability alpha (Bohr^3): 59.05
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 775.6841
Zero-point vibrational energy (Hartree): 0.094887
Internal energy at 0 K (Hartree): -398.527128
Internal energy at 298.15 K (Hartree): -398.520615
Enthalpy at 298.15 K (Hartree): -398.519671
Free energy at 298.15 K (Hartree): -398.557841
Heat capacity at 298.15 K (cal/mol K): 24.396
Atomization energy at 0 K (kcal/mol): -1304.518419956
Atomization energy at 298.15 K (kcal/mol): -1311.985777056
Atomization enthalpy at 298.15 K (kcal/mol): -1319.097336553
Atomization free energy at 298.15 K (kcal/mol): -1216.52659794