Molecule SMILES: CC1OC1C1C(C)C1O
Rotational constants A, B, C (GHz): 2.73758, 1.27584, 1.13733
Dipole moment mu (Debye): 2.7507
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1200.0961
Zero-point vibrational energy (Hartree): 0.181164
Internal energy at 0 K (Hartree): -424.193321
Internal energy at 298.15 K (Hartree): -424.183769
Enthalpy at 298.15 K (Hartree): -424.182824
Free energy at 298.15 K (Hartree): -424.227591
Heat capacity at 298.15 K (cal/mol K): 35.824
Atomization energy at 0 K (kcal/mol): -1966.2887838471
Atomization energy at 298.15 K (kcal/mol): -1978.958818066
Atomization enthalpy at 298.15 K (kcal/mol): -1990.813090585
Atomization free energy at 298.15 K (kcal/mol): -1824.911633656