Molecule SMILES: CC1C2CC(C)(O)C12
Rotational constants A, B, C (GHz): 3.3918, 1.82359, 1.5398
Dipole moment mu (Debye): 1.417
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 930.9359
Zero-point vibrational energy (Hartree): 0.176167
Internal energy at 0 K (Hartree): -348.980754
Internal energy at 298.15 K (Hartree): -348.972444
Enthalpy at 298.15 K (Hartree): -348.9715
Free energy at 298.15 K (Hartree): -349.012593
Heat capacity at 298.15 K (cal/mol K): 32.8
Atomization energy at 0 K (kcal/mol): -1873.424981955
Atomization energy at 298.15 K (kcal/mol): -1885.9858296081
Atomization enthalpy at 298.15 K (kcal/mol): -1897.24836114
Atomization free energy at 298.15 K (kcal/mol): -1739.905499462