Molecule SMILES: CC12CC1(O)C1CC21O
Rotational constants A, B, C (GHz): 2.40387, 1.63683, 1.36323
Dipole moment mu (Debye): 2.2593
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1035.1378
Zero-point vibrational energy (Hartree): 0.15752
Internal energy at 0 K (Hartree): -422.9761
Internal energy at 298.15 K (Hartree): -422.967283
Enthalpy at 298.15 K (Hartree): -422.966339
Free energy at 298.15 K (Hartree): -423.008739
Heat capacity at 298.15 K (cal/mol K): 34.68
Atomization energy at 0 K (kcal/mol): -1830.323271272
Atomization energy at 298.15 K (kcal/mol): -1841.677419118
Atomization enthalpy at 298.15 K (kcal/mol): -1852.346327136
Atomization free energy at 298.15 K (kcal/mol): -1701.293615674