Molecule SMILES: CC1C2CC=CC2C1=O
Rotational constants A, B, C (GHz): 2.44356, 1.70924, 1.27714
Dipole moment mu (Debye): 2.7894
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1048.3715
Zero-point vibrational energy (Hartree): 0.160069
Internal energy at 0 K (Hartree): -385.915101
Internal energy at 298.15 K (Hartree): -385.907132
Enthalpy at 298.15 K (Hartree): -385.906188
Free energy at 298.15 K (Hartree): -385.947769
Heat capacity at 298.15 K (cal/mol K): 30.837
Atomization energy at 0 K (kcal/mol): -1928.7217025441
Atomization energy at 298.15 K (kcal/mol): -1940.6086055311
Atomization enthalpy at 298.15 K (kcal/mol): -1951.277513549
Atomization free energy at 298.15 K (kcal/mol): -1799.9662683791