Molecule SMILES: CC12CCC1C2C=O
Rotational constants A, B, C (GHz): 3.13757, 1.65885, 1.33899
Dipole moment mu (Debye): 3.5316
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 981.1777
Zero-point vibrational energy (Hartree): 0.15326
Internal energy at 0 K (Hartree): -347.790019
Internal energy at 298.15 K (Hartree): -347.782189
Enthalpy at 298.15 K (Hartree): -347.781245
Free energy at 298.15 K (Hartree): -347.822064
Heat capacity at 298.15 K (cal/mol K): 29.553
Atomization energy at 0 K (kcal/mol): -1754.079672754
Atomization energy at 298.15 K (kcal/mol): -1765.1646192391
Atomization enthalpy at 298.15 K (kcal/mol): -1775.241158761
Atomization free energy at 298.15 K (kcal/mol): -1634.0604188871