Molecule SMILES: CC1(O)C=CC2CCC12
Rotational constants A, B, C (GHz): 2.74931, 1.50979, 1.28671
Dipole moment mu (Debye): 1.1834
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1090.4091
Zero-point vibrational energy (Hartree): 0.182828
Internal energy at 0 K (Hartree): -387.092647
Internal energy at 298.15 K (Hartree): -387.084128
Enthalpy at 298.15 K (Hartree): -387.083184
Free energy at 298.15 K (Hartree): -387.125213
Heat capacity at 298.15 K (cal/mol K): 34.019
Atomization energy at 0 K (kcal/mol): -2039.7907955441
Atomization energy at 298.15 K (kcal/mol): -2053.109674069
Atomization enthalpy at 298.15 K (kcal/mol): -2064.964574097
Atomization free energy at 298.15 K (kcal/mol): -1897.600393689