Molecule SMILES: CC12CC(CO1)C2(C)C
Rotational constants A, B, C (GHz): 2.05352, 1.80909, 1.57312
Dipole moment mu (Debye): 1.4359
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1057.2381
Zero-point vibrational energy (Hartree): 0.205599
Internal energy at 0 K (Hartree): -388.282916
Internal energy at 298.15 K (Hartree): -388.27397
Enthalpy at 298.15 K (Hartree): -388.273026
Free energy at 298.15 K (Hartree): -388.315448
Heat capacity at 298.15 K (cal/mol K): 36.261
Atomization energy at 0 K (kcal/mol): -2158.8436855511
Atomization energy at 298.15 K (kcal/mol): -2173.6717232211
Atomization enthalpy at 298.15 K (kcal/mol): -2186.712615259
Atomization free energy at 298.15 K (kcal/mol): -2003.2609866181