Molecule SMILES: CC1C2C(O)C2(C)C1C
Rotational constants A, B, C (GHz): 2.0433, 1.49695, 1.34706
Dipole moment mu (Debye): 1.5403
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1170.1966
Zero-point vibrational energy (Hartree): 0.204408
Internal energy at 0 K (Hartree): -388.268014
Internal energy at 298.15 K (Hartree): -388.25805
Enthalpy at 298.15 K (Hartree): -388.257105
Free energy at 298.15 K (Hartree): -388.301744
Heat capacity at 298.15 K (cal/mol K): 38.476
Atomization energy at 0 K (kcal/mol): -2149.492546433
Atomization energy at 298.15 K (kcal/mol): -2163.6817799411
Atomization enthalpy at 298.15 K (kcal/mol): -2176.72204447
Atomization free energy at 298.15 K (kcal/mol): -1994.661603282