Molecule SMILES: CC1C(C)C2(O)CC12C
Rotational constants A, B, C (GHz): 1.96511, 1.71063, 1.12258
Dipole moment mu (Debye): 1.0105
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1212.5452
Zero-point vibrational energy (Hartree): 0.203514
Internal energy at 0 K (Hartree): -388.273191
Internal energy at 298.15 K (Hartree): -388.262926
Enthalpy at 298.15 K (Hartree): -388.261981
Free energy at 298.15 K (Hartree): -388.307388
Heat capacity at 298.15 K (cal/mol K): 39.169
Atomization energy at 0 K (kcal/mol): -2152.741160526
Atomization energy at 298.15 K (kcal/mol): -2166.7415138251
Atomization enthalpy at 298.15 K (kcal/mol): -2179.781778354
Atomization free energy at 298.15 K (kcal/mol): -1998.2032640781