Molecule SMILES: CC1C2C1C1(O)CC2C1
Rotational constants A, B, C (GHz): 2.95287, 1.42397, 1.19029
Dipole moment mu (Debye): 1.2398
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1132.7507
Zero-point vibrational energy (Hartree): 0.183923
Internal energy at 0 K (Hartree): -387.055266
Internal energy at 298.15 K (Hartree): -387.047446
Enthalpy at 298.15 K (Hartree): -387.046502
Free energy at 298.15 K (Hartree): -387.086886
Heat capacity at 298.15 K (cal/mol K): 32.804
Atomization energy at 0 K (kcal/mol): -2016.3338816151
Atomization energy at 298.15 K (kcal/mol): -2030.091388931
Atomization enthalpy at 298.15 K (kcal/mol): -2041.946288959
Atomization free energy at 298.15 K (kcal/mol): -1873.5498562461