Molecule SMILES: CC1=CCC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.36503, 1.86476, 1.265
Dipole moment mu (Debye): 1.2299
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1066.9434
Zero-point vibrational energy (Hartree): 0.183425
Internal energy at 0 K (Hartree): -387.097294
Internal energy at 298.15 K (Hartree): -387.089073
Enthalpy at 298.15 K (Hartree): -387.088129
Free energy at 298.15 K (Hartree): -387.129281
Heat capacity at 298.15 K (cal/mol K): 33.697
Atomization energy at 0 K (kcal/mol): -2042.706829867
Atomization energy at 298.15 K (kcal/mol): -2056.2127060741
Atomization enthalpy at 298.15 K (kcal/mol): -2068.067606102
Atomization free energy at 298.15 K (kcal/mol): -1900.1531003011