Molecule SMILES: CC1C2CC1C2CC=O
Rotational constants A, B, C (GHz): 3.4241, 0.92311, 0.84479
Dipole moment mu (Debye): 2.6834
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1446.4704
Zero-point vibrational energy (Hartree): 0.181948
Internal energy at 0 K (Hartree): -387.046662
Internal energy at 298.15 K (Hartree): -387.037789
Enthalpy at 298.15 K (Hartree): -387.036844
Free energy at 298.15 K (Hartree): -387.081274
Heat capacity at 298.15 K (cal/mol K): 33.307
Atomization energy at 0 K (kcal/mol): -2010.9347941791
Atomization energy at 298.15 K (kcal/mol): -2024.0315345181
Atomization enthalpy at 298.15 K (kcal/mol): -2035.885807037
Atomization free energy at 298.15 K (kcal/mol): -1870.0282757381