Molecule SMILES: CC1C2CN1C2(C)C=O
Rotational constants A, B, C (GHz): 3.22445, 1.31821, 1.09588
Dipole moment mu (Debye): 3.6978
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1168.5678
Zero-point vibrational energy (Hartree): 0.169368
Internal energy at 0 K (Hartree): -403.06871
Internal energy at 298.15 K (Hartree): -403.059707
Enthalpy at 298.15 K (Hartree): -403.058763
Free energy at 298.15 K (Hartree): -403.102379
Heat capacity at 298.15 K (cal/mol K): 33.869
Atomization energy at 0 K (kcal/mol): -1876.165941267
Atomization energy at 298.15 K (kcal/mol): -1888.2919251831
Atomization enthalpy at 298.15 K (kcal/mol): -1899.553829206
Atomization free energy at 298.15 K (kcal/mol): -1741.045055806