Molecule SMILES: CC1C2CC(C)(O)C12O
Rotational constants A, B, C (GHz): 2.17915, 1.58539, 1.35407
Dipole moment mu (Debye): 0.8455
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1101.4186
Zero-point vibrational energy (Hartree): 0.180005
Internal energy at 0 K (Hartree): -424.199371
Internal energy at 298.15 K (Hartree): -424.189654
Enthalpy at 298.15 K (Hartree): -424.18871
Free energy at 298.15 K (Hartree): -424.232796
Heat capacity at 298.15 K (cal/mol K): 37.831
Atomization energy at 0 K (kcal/mol): -1970.0852132971
Atomization energy at 298.15 K (kcal/mol): -1982.6517085311
Atomization enthalpy at 298.15 K (kcal/mol): -1994.5066085591
Atomization free energy at 298.15 K (kcal/mol): -1828.1778180011