Molecule SMILES: CC1(COCO1)C1CC1
Rotational constants A, B, C (GHz): 2.78159, 1.35687, 1.20667
Dipole moment mu (Debye): 1.1766
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3398
Electronic spatial extent r2 (Bohr^2): 1143.2047
Zero-point vibrational energy (Hartree): 0.182509
Internal energy at 0 K (Hartree): -424.216498
Internal energy at 298.15 K (Hartree): -424.207663
Enthalpy at 298.15 K (Hartree): -424.206719
Free energy at 298.15 K (Hartree): -424.250249
Heat capacity at 298.15 K (cal/mol K): 33.567
Atomization energy at 0 K (kcal/mol): -1980.8325599401
Atomization energy at 298.15 K (kcal/mol): -1993.952518112
Atomization enthalpy at 298.15 K (kcal/mol): -2005.80741814
Atomization free energy at 298.15 K (kcal/mol): -1839.129732578