Molecule SMILES: CC1C(O)CC2CC12C
Rotational constants A, B, C (GHz): 2.22501, 1.68204, 1.23737
Dipole moment mu (Debye): 1.4003
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1138.7744
Zero-point vibrational energy (Hartree): 0.206012
Internal energy at 0 K (Hartree): -388.300802
Internal energy at 298.15 K (Hartree): -388.291538
Enthalpy at 298.15 K (Hartree): -388.290594
Free energy at 298.15 K (Hartree): -388.333856
Heat capacity at 298.15 K (cal/mol K): 36.819
Atomization energy at 0 K (kcal/mol): -2170.067311525
Atomization energy at 298.15 K (kcal/mol): -2184.695801333
Atomization enthalpy at 298.15 K (kcal/mol): -2197.736693371
Atomization free energy at 298.15 K (kcal/mol): -2014.81217229