Molecule SMILES: CC12CC1(O)CC2(C)C
Rotational constants A, B, C (GHz): 2.26454, 1.42588, 1.30757
Dipole moment mu (Debye): 1.0185
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1168.1556
Zero-point vibrational energy (Hartree): 0.203428
Internal energy at 0 K (Hartree): -388.273668
Internal energy at 298.15 K (Hartree): -388.2637
Enthalpy at 298.15 K (Hartree): -388.262756
Free energy at 298.15 K (Hartree): -388.307268
Heat capacity at 298.15 K (cal/mol K): 39.227
Atomization energy at 0 K (kcal/mol): -2153.040482319
Atomization energy at 298.15 K (kcal/mol): -2167.227205791
Atomization enthalpy at 298.15 K (kcal/mol): -2180.268097829
Atomization free energy at 298.15 K (kcal/mol): -1998.1279629981