Molecule SMILES: OC1CC(O)C1C1CO1
Rotational constants A, B, C (GHz): 2.69344, 1.22789, 1.06461
Dipole moment mu (Debye): 2.2839
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1199.1331
Zero-point vibrational energy (Hartree): 0.158657
Internal energy at 0 K (Hartree): -460.114162
Internal energy at 298.15 K (Hartree): -460.105447
Enthalpy at 298.15 K (Hartree): -460.104503
Free energy at 298.15 K (Hartree): -460.147892
Heat capacity at 298.15 K (cal/mol K): 33.082
Atomization energy at 0 K (kcal/mol): -1780.2825660671
Atomization energy at 298.15 K (kcal/mol): -1791.700092322
Atomization enthalpy at 298.15 K (kcal/mol): -1802.36900034
Atomization free energy at 298.15 K (kcal/mol): -1651.681499116