Molecule SMILES: OC(C1CO1)C1(O)CC1
Rotational constants A, B, C (GHz): 3.03397, 1.18229, 1.05448
Dipole moment mu (Debye): 1.6644
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1204.0871
Zero-point vibrational energy (Hartree): 0.157459
Internal energy at 0 K (Hartree): -460.114151
Internal energy at 298.15 K (Hartree): -460.105087
Enthalpy at 298.15 K (Hartree): -460.104142
Free energy at 298.15 K (Hartree): -460.148083
Heat capacity at 298.15 K (cal/mol K): 34.539
Atomization energy at 0 K (kcal/mol): -1780.2756634681
Atomization energy at 298.15 K (kcal/mol): -1791.474189082
Atomization enthalpy at 298.15 K (kcal/mol): -1802.142469591
Atomization free energy at 298.15 K (kcal/mol): -1651.801353335