Molecule SMILES: CC1C2(C)CC=CC12O
Rotational constants A, B, C (GHz): 1.84037, 1.66028, 1.63507
Dipole moment mu (Debye): 1.335
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1072.0109
Zero-point vibrational energy (Hartree): 0.181317
Internal energy at 0 K (Hartree): -387.092595
Internal energy at 298.15 K (Hartree): -387.083349
Enthalpy at 298.15 K (Hartree): -387.082405
Free energy at 298.15 K (Hartree): -387.125598
Heat capacity at 298.15 K (cal/mol K): 36.073
Atomization energy at 0 K (kcal/mol): -2039.7581650761
Atomization energy at 298.15 K (kcal/mol): -2052.6208445581
Atomization enthalpy at 298.15 K (kcal/mol): -2064.475744586
Atomization free energy at 298.15 K (kcal/mol): -1897.8419846541