Molecule SMILES: CC1C2(C)CC(O)C12C
Rotational constants A, B, C (GHz): 1.929, 1.46605, 1.3656
Dipole moment mu (Debye): 1.3486
Isotropic polarizability alpha (Bohr^3): 86.79
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1185.9462
Zero-point vibrational energy (Hartree): 0.203737
Internal energy at 0 K (Hartree): -388.275107
Internal energy at 298.15 K (Hartree): -388.264847
Enthalpy at 298.15 K (Hartree): -388.263903
Free energy at 298.15 K (Hartree): -388.309251
Heat capacity at 298.15 K (cal/mol K): 39.021
Atomization energy at 0 K (kcal/mol): -2153.9434677701
Atomization energy at 298.15 K (kcal/mol): -2167.9469586141
Atomization enthalpy at 298.15 K (kcal/mol): -2180.987850652
Atomization free energy at 298.15 K (kcal/mol): -1999.3723133451