Molecule SMILES: CC1(C)C2CC(O)C12O
Rotational constants A, B, C (GHz): 2.22629, 1.51807, 1.31918
Dipole moment mu (Debye): 2.6261
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1116.4475
Zero-point vibrational energy (Hartree): 0.18035
Internal energy at 0 K (Hartree): -424.194636
Internal energy at 298.15 K (Hartree): -424.184973
Enthalpy at 298.15 K (Hartree): -424.184029
Free energy at 298.15 K (Hartree): -424.22801
Heat capacity at 298.15 K (cal/mol K): 37.576
Atomization energy at 0 K (kcal/mol): -1967.1139581821
Atomization energy at 298.15 K (kcal/mol): -1979.7143389021
Atomization enthalpy at 298.15 K (kcal/mol): -1991.5692389301
Atomization free energy at 298.15 K (kcal/mol): -1825.1745599271