Molecule SMILES: CC1(C)C2CC(O)C1O2
Rotational constants A, B, C (GHz): 2.4687, 1.65277, 1.34308
Dipole moment mu (Debye): 1.7094
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1060.6402
Zero-point vibrational energy (Hartree): 0.18236
Internal energy at 0 K (Hartree): -424.204599
Internal energy at 298.15 K (Hartree): -424.195939
Enthalpy at 298.15 K (Hartree): -424.194995
Free energy at 298.15 K (Hartree): -424.237038
Heat capacity at 298.15 K (cal/mol K): 34.669
Atomization energy at 0 K (kcal/mol): -1973.365830349
Atomization energy at 298.15 K (kcal/mol): -1986.5956025961
Atomization enthalpy at 298.15 K (kcal/mol): -1998.450502624
Atomization free energy at 298.15 K (kcal/mol): -1830.8397111791