Molecule SMILES: CC1C(O)C2(C)CC12C
Rotational constants A, B, C (GHz): 1.97471, 1.7271, 1.13083
Dipole moment mu (Debye): 1.3298
Isotropic polarizability alpha (Bohr^3): 86.23
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1207.1565
Zero-point vibrational energy (Hartree): 0.20362
Internal energy at 0 K (Hartree): -388.27732
Internal energy at 298.15 K (Hartree): -388.267022
Enthalpy at 298.15 K (Hartree): -388.266078
Free energy at 298.15 K (Hartree): -388.311641
Heat capacity at 298.15 K (cal/mol K): 39.032
Atomization energy at 0 K (kcal/mol): -2155.332145187
Atomization energy at 298.15 K (kcal/mol): -2169.311790689
Atomization enthalpy at 298.15 K (kcal/mol): -2182.352682727
Atomization free energy at 298.15 K (kcal/mol): -2000.872059855