Molecule SMILES: OC12CC3CC1(O)C23
Rotational constants A, B, C (GHz): 3.00221, 2.66861, 1.74972
Dipole moment mu (Debye): 1.545
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 766.9342
Zero-point vibrational energy (Hartree): 0.130444
Internal energy at 0 K (Hartree): -383.676722
Internal energy at 298.15 K (Hartree): -383.669919
Enthalpy at 298.15 K (Hartree): -383.668975
Free energy at 298.15 K (Hartree): -383.707045
Heat capacity at 298.15 K (cal/mol K): 27.737
Atomization energy at 0 K (kcal/mol): -1546.651552732
Atomization energy at 298.15 K (kcal/mol): -1556.6032179631
Atomization enthalpy at 298.15 K (kcal/mol): -1565.493765475
Atomization free energy at 298.15 K (kcal/mol): -1438.6666664671