Molecule SMILES: CC1C2CC=CCC1O2
Rotational constants A, B, C (GHz): 2.0559, 1.79484, 1.68554
Dipole moment mu (Debye): 1.6077
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1008.6974
Zero-point vibrational energy (Hartree): 0.184648
Internal energy at 0 K (Hartree): -387.091463
Internal energy at 298.15 K (Hartree): -387.083574
Enthalpy at 298.15 K (Hartree): -387.08263
Free energy at 298.15 K (Hartree): -387.1233
Heat capacity at 298.15 K (cal/mol K): 31.819
Atomization energy at 0 K (kcal/mol): -2039.047824888
Atomization energy at 298.15 K (kcal/mol): -2052.7620340831
Atomization enthalpy at 298.15 K (kcal/mol): -2064.616934111
Atomization free energy at 298.15 K (kcal/mol): -1896.399968972