Molecule SMILES: OCC1C2C1C1CC2O1
Rotational constants A, B, C (GHz): 4.57634, 1.0424, 1.012
Dipole moment mu (Debye): 2.5121
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1229.5803
Zero-point vibrational energy (Hartree): 0.160594
Internal energy at 0 K (Hartree): -422.966635
Internal energy at 298.15 K (Hartree): -422.959064
Enthalpy at 298.15 K (Hartree): -422.95812
Free energy at 298.15 K (Hartree): -422.998876
Heat capacity at 298.15 K (cal/mol K): 30.038
Atomization energy at 0 K (kcal/mol): -1824.3838985871
Atomization energy at 298.15 K (kcal/mol): -1836.519922647
Atomization enthalpy at 298.15 K (kcal/mol): -1847.188830665
Atomization free energy at 298.15 K (kcal/mol): -1695.1044944071