Molecule SMILES: OCCC1C2OCC12O
Rotational constants A, B, C (GHz): 3.28523, 0.90157, 0.81226
Dipole moment mu (Debye): 1.828
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1444.4309
Zero-point vibrational energy (Hartree): 0.157582
Internal energy at 0 K (Hartree): -460.098114
Internal energy at 298.15 K (Hartree): -460.088846
Enthalpy at 298.15 K (Hartree): -460.087901
Free energy at 298.15 K (Hartree): -460.13272
Heat capacity at 298.15 K (cal/mol K): 34.113
Atomization energy at 0 K (kcal/mol): -1770.2123016351
Atomization energy at 298.15 K (kcal/mol): -1781.282815413
Atomization enthalpy at 298.15 K (kcal/mol): -1791.951095922
Atomization free energy at 298.15 K (kcal/mol): -1642.160932568