Molecule SMILES: CC1CC2C(C)(O)C12O
Rotational constants A, B, C (GHz): 2.23551, 1.52334, 1.32311
Dipole moment mu (Debye): 1.3147
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1119.9575
Zero-point vibrational energy (Hartree): 0.179855
Internal energy at 0 K (Hartree): -424.198433
Internal energy at 298.15 K (Hartree): -424.188581
Enthalpy at 298.15 K (Hartree): -424.187637
Free energy at 298.15 K (Hartree): -424.232015
Heat capacity at 298.15 K (cal/mol K): 37.932
Atomization energy at 0 K (kcal/mol): -1969.4966098551
Atomization energy at 298.15 K (kcal/mol): -1981.9783913741
Atomization enthalpy at 298.15 K (kcal/mol): -1993.833291402
Atomization free energy at 298.15 K (kcal/mol): -1827.6877334721