Molecule SMILES: CC1C2C3C2N1C3C=O
Rotational constants A, B, C (GHz): 3.2677, 1.31784, 1.11062
Dipole moment mu (Debye): 3.7388
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1122.494
Zero-point vibrational energy (Hartree): 0.147098
Internal energy at 0 K (Hartree): -401.876524
Internal energy at 298.15 K (Hartree): -401.86865
Enthalpy at 298.15 K (Hartree): -401.867705
Free energy at 298.15 K (Hartree): -401.909182
Heat capacity at 298.15 K (cal/mol K): 30.133
Atomization energy at 0 K (kcal/mol): -1755.9101165071
Atomization energy at 298.15 K (kcal/mol): -1766.9674525961
Atomization enthalpy at 298.15 K (kcal/mol): -1777.0427371
Atomization free energy at 298.15 K (kcal/mol): -1633.5257812191