Molecule SMILES: CC12N=C3OC4C1C2C34
Rotational constants A, B, C (GHz): 3.77633, 1.86609, 1.61055
Dipole moment mu (Debye): 3.6418
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.155
Electronic spatial extent r2 (Bohr^2): 851.1121
Zero-point vibrational energy (Hartree): 0.123638
Internal energy at 0 K (Hartree): -400.620403
Internal energy at 298.15 K (Hartree): -400.61391
Enthalpy at 298.15 K (Hartree): -400.612966
Free energy at 298.15 K (Hartree): -400.650718
Heat capacity at 298.15 K (cal/mol K): 27.361
Atomization energy at 0 K (kcal/mol): -1595.534503832
Atomization energy at 298.15 K (kcal/mol): -1605.681324362
Atomization enthalpy at 298.15 K (kcal/mol): -1614.571244365
Atomization free energy at 298.15 K (kcal/mol): -1485.050876729