Molecule SMILES: CC12CC=CC1(C)C2O
Rotational constants A, B, C (GHz): 2.24841, 1.63333, 1.34342
Dipole moment mu (Debye): 1.35
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1089.4192
Zero-point vibrational energy (Hartree): 0.18142
Internal energy at 0 K (Hartree): -387.092737
Internal energy at 298.15 K (Hartree): -387.08347
Enthalpy at 298.15 K (Hartree): -387.082526
Free energy at 298.15 K (Hartree): -387.12585
Heat capacity at 298.15 K (cal/mol K): 35.968
Atomization energy at 0 K (kcal/mol): -2039.8472713541
Atomization energy at 298.15 K (kcal/mol): -2052.6967731471
Atomization enthalpy at 298.15 K (kcal/mol): -2064.551673175
Atomization free energy at 298.15 K (kcal/mol): -1898.0001169221