Molecule SMILES: CC1C2CC(C)CC12O
Rotational constants A, B, C (GHz): 2.26723, 1.36185, 1.13421
Dipole moment mu (Debye): 1.2251
Isotropic polarizability alpha (Bohr^3): 85.06
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1241.1748
Zero-point vibrational energy (Hartree): 0.205604
Internal energy at 0 K (Hartree): -388.294525
Internal energy at 298.15 K (Hartree): -388.285038
Enthalpy at 298.15 K (Hartree): -388.284093
Free energy at 298.15 K (Hartree): -388.328365
Heat capacity at 298.15 K (cal/mol K): 37.073
Atomization energy at 0 K (kcal/mol): -2166.1284375321
Atomization energy at 298.15 K (kcal/mol): -2180.6169928331
Atomization enthalpy at 298.15 K (kcal/mol): -2193.657257362
Atomization free energy at 298.15 K (kcal/mol): -2011.3665203711