Molecule SMILES: CC1C2CCC(C)(O)C12
Rotational constants A, B, C (GHz): 2.32403, 1.53791, 1.30646
Dipole moment mu (Debye): 1.3397
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1136.8183
Zero-point vibrational energy (Hartree): 0.205831
Internal energy at 0 K (Hartree): -388.29607
Internal energy at 298.15 K (Hartree): -388.286648
Enthalpy at 298.15 K (Hartree): -388.285704
Free energy at 298.15 K (Hartree): -388.32972
Heat capacity at 298.15 K (cal/mol K): 36.924
Atomization energy at 0 K (kcal/mol): -2167.0979389371
Atomization energy at 298.15 K (kcal/mol): -2181.6272823231
Atomization enthalpy at 298.15 K (kcal/mol): -2194.668174361
Atomization free energy at 298.15 K (kcal/mol): -2012.2167950661