Molecule SMILES: CC1C2(O)CC(C)C12O
Rotational constants A, B, C (GHz): 1.92252, 1.45564, 1.36108
Dipole moment mu (Debye): 2.2052
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1154.1721
Zero-point vibrational energy (Hartree): 0.179814
Internal energy at 0 K (Hartree): -424.191142
Internal energy at 298.15 K (Hartree): -424.18101
Enthalpy at 298.15 K (Hartree): -424.180066
Free energy at 298.15 K (Hartree): -424.225292
Heat capacity at 298.15 K (cal/mol K): 38.114
Atomization energy at 0 K (kcal/mol): -1964.9214417361
Atomization energy at 298.15 K (kcal/mol): -1977.2275207351
Atomization enthalpy at 298.15 K (kcal/mol): -1989.082420763
Atomization free energy at 298.15 K (kcal/mol): -1823.4689904651