Molecule SMILES: OCC1CC(O1)C1CO1
Rotational constants A, B, C (GHz): 3.92632, 0.9477, 0.86658
Dipole moment mu (Debye): 2.6803
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1367.1845
Zero-point vibrational energy (Hartree): 0.158758
Internal energy at 0 K (Hartree): -460.1143
Internal energy at 298.15 K (Hartree): -460.105516
Enthalpy at 298.15 K (Hartree): -460.104572
Free energy at 298.15 K (Hartree): -460.14889
Heat capacity at 298.15 K (cal/mol K): 32.03
Atomization energy at 0 K (kcal/mol): -1780.3691623091
Atomization energy at 298.15 K (kcal/mol): -1791.7433904431
Atomization enthalpy at 298.15 K (kcal/mol): -1802.4122984611
Atomization free energy at 298.15 K (kcal/mol): -1652.307753098