Molecule SMILES: CC1OC1CC1(O)CC1
Rotational constants A, B, C (GHz): 3.34901, 0.92555, 0.87077
Dipole moment mu (Debye): 1.4461
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1442.5753
Zero-point vibrational energy (Hartree): 0.180169
Internal energy at 0 K (Hartree): -424.192011
Internal energy at 298.15 K (Hartree): -424.182245
Enthalpy at 298.15 K (Hartree): -424.1813
Free energy at 298.15 K (Hartree): -424.2274
Heat capacity at 298.15 K (cal/mol K): 36.455
Atomization energy at 0 K (kcal/mol): -1965.4667470571
Atomization energy at 298.15 K (kcal/mol): -1978.0024943501
Atomization enthalpy at 298.15 K (kcal/mol): -1989.8567668691
Atomization free energy at 298.15 K (kcal/mol): -1824.7917794371