Molecule SMILES: CC1C=CC2CC2C1=O
Rotational constants A, B, C (GHz): 2.28174, 1.76338, 1.26603
Dipole moment mu (Debye): 2.8912
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1061.4773
Zero-point vibrational energy (Hartree): 0.160427
Internal energy at 0 K (Hartree): -385.91545
Internal energy at 298.15 K (Hartree): -385.907389
Enthalpy at 298.15 K (Hartree): -385.906445
Free energy at 298.15 K (Hartree): -385.948116
Heat capacity at 298.15 K (cal/mol K): 31.425
Atomization energy at 0 K (kcal/mol): -1928.9407031851
Atomization energy at 298.15 K (kcal/mol): -1940.7698753441
Atomization enthalpy at 298.15 K (kcal/mol): -1951.438783362
Atomization free energy at 298.15 K (kcal/mol): -1800.1840140021