Molecule SMILES: OC1(C=O)C2C3CN3C12
Rotational constants A, B, C (GHz): 4.35071, 1.25832, 1.12874
Dipole moment mu (Debye): 1.8198
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1061.8212
Zero-point vibrational energy (Hartree): 0.123327
Internal energy at 0 K (Hartree): -437.792548
Internal energy at 298.15 K (Hartree): -437.785128
Enthalpy at 298.15 K (Hartree): -437.784184
Free energy at 298.15 K (Hartree): -437.824268
Heat capacity at 298.15 K (cal/mol K): 29.278
Atomization energy at 0 K (kcal/mol): -1566.8811878741
Atomization energy at 298.15 K (kcal/mol): -1576.445680052
Atomization enthalpy at 298.15 K (kcal/mol): -1585.335600055
Atomization free energy at 298.15 K (kcal/mol): -1457.023187244