Molecule SMILES: OC1CCC1(O)C1CO1
Rotational constants A, B, C (GHz): 2.89436, 1.28177, 1.10015
Dipole moment mu (Debye): 2.5919
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1160.5372
Zero-point vibrational energy (Hartree): 0.158433
Internal energy at 0 K (Hartree): -460.12552
Internal energy at 298.15 K (Hartree): -460.116892
Enthalpy at 298.15 K (Hartree): -460.115948
Free energy at 298.15 K (Hartree): -460.158849
Heat capacity at 298.15 K (cal/mol K): 33.247
Atomization energy at 0 K (kcal/mol): -1787.4098132891
Atomization energy at 298.15 K (kcal/mol): -1798.881932827
Atomization enthalpy at 298.15 K (kcal/mol): -1809.550840845
Atomization free energy at 298.15 K (kcal/mol): -1658.557115229