Molecule SMILES: C(C1CO1)C12CCC1O2
Rotational constants A, B, C (GHz): 4.41318, 0.92916, 0.85309
Dipole moment mu (Debye): 2.3821
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1375.4271
Zero-point vibrational energy (Hartree): 0.158363
Internal energy at 0 K (Hartree): -422.964427
Internal energy at 298.15 K (Hartree): -422.956072
Enthalpy at 298.15 K (Hartree): -422.955128
Free energy at 298.15 K (Hartree): -422.998467
Heat capacity at 298.15 K (cal/mol K): 31.178
Atomization energy at 0 K (kcal/mol): -1822.9983587151
Atomization energy at 298.15 K (kcal/mol): -1834.642415719
Atomization enthalpy at 298.15 K (kcal/mol): -1845.311323737
Atomization free energy at 298.15 K (kcal/mol): -1694.847843226