Molecule SMILES: C1C2CC11C=CCC1O2
Rotational constants A, B, C (GHz): 3.26818, 1.79777, 1.4635
Dipole moment mu (Debye): 1.5197
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 936.7367
Zero-point vibrational energy (Hartree): 0.162656
Internal energy at 0 K (Hartree): -385.865133
Internal energy at 298.15 K (Hartree): -385.858763
Enthalpy at 298.15 K (Hartree): -385.857819
Free energy at 298.15 K (Hartree): -385.895421
Heat capacity at 298.15 K (cal/mol K): 27.764
Atomization energy at 0 K (kcal/mol): -1897.3663328321
Atomization energy at 298.15 K (kcal/mol): -1910.2566227101
Atomization enthalpy at 298.15 K (kcal/mol): -1920.925530728
Atomization free energy at 298.15 K (kcal/mol): -1767.1174272471