Molecule SMILES: CC1(CO1)C1CCC1
Rotational constants A, B, C (GHz): 3.74719, 1.57704, 1.31346
Dipole moment mu (Debye): 1.7009
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3473
Electronic spatial extent r2 (Bohr^2): 1012.2182
Zero-point vibrational energy (Hartree): 0.176785
Internal energy at 0 K (Hartree): -348.980283
Internal energy at 298.15 K (Hartree): -348.972132
Enthalpy at 298.15 K (Hartree): -348.971188
Free energy at 298.15 K (Hartree): -349.012777
Heat capacity at 298.15 K (cal/mol K): 31.019
Atomization energy at 0 K (kcal/mol): -1873.129425216
Atomization energy at 298.15 K (kcal/mol): -1885.7900468
Atomization enthalpy at 298.15 K (kcal/mol): -1897.052578332
Atomization free energy at 298.15 K (kcal/mol): -1740.0209611181