Molecule SMILES: CC1C(C)C2C(O)CC12
Rotational constants A, B, C (GHz): 2.37557, 1.47818, 1.21901
Dipole moment mu (Debye): 1.2915
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1165.2543
Zero-point vibrational energy (Hartree): 0.205817
Internal energy at 0 K (Hartree): -388.263158
Internal energy at 298.15 K (Hartree): -388.253875
Enthalpy at 298.15 K (Hartree): -388.252931
Free energy at 298.15 K (Hartree): -388.296632
Heat capacity at 298.15 K (cal/mol K): 36.456
Atomization energy at 0 K (kcal/mol): -2146.445362729
Atomization energy at 298.15 K (kcal/mol): -2161.0619298661
Atomization enthalpy at 298.15 K (kcal/mol): -2174.102821904
Atomization free energy at 298.15 K (kcal/mol): -1991.4537772741