Molecule SMILES: CC1(O)C2CC=CC12C
Rotational constants A, B, C (GHz): 2.31021, 1.67041, 1.31881
Dipole moment mu (Debye): 1.3683
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1085.3819
Zero-point vibrational energy (Hartree): 0.181331
Internal energy at 0 K (Hartree): -387.093183
Internal energy at 298.15 K (Hartree): -387.084075
Enthalpy at 298.15 K (Hartree): -387.083131
Free energy at 298.15 K (Hartree): -387.125973
Heat capacity at 298.15 K (cal/mol K): 35.972
Atomization energy at 0 K (kcal/mol): -2040.1271403681
Atomization energy at 298.15 K (kcal/mol): -2053.076416092
Atomization enthalpy at 298.15 K (kcal/mol): -2064.93131612
Atomization free energy at 298.15 K (kcal/mol): -1898.077300529