Molecule SMILES: OCC12CC3OC1CC23
Rotational constants A, B, C (GHz): 3.00797, 1.496, 1.35166
Dipole moment mu (Debye): 1.9502
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1019.8539
Zero-point vibrational energy (Hartree): 0.160764
Internal energy at 0 K (Hartree): -422.974994
Internal energy at 298.15 K (Hartree): -422.967601
Enthalpy at 298.15 K (Hartree): -422.966656
Free energy at 298.15 K (Hartree): -423.006885
Heat capacity at 298.15 K (cal/mol K): 29.822
Atomization energy at 0 K (kcal/mol): -1829.629246318
Atomization energy at 298.15 K (kcal/mol): -1841.8769669801
Atomization enthalpy at 298.15 K (kcal/mol): -1852.545247489
Atomization free energy at 298.15 K (kcal/mol): -1700.1302139881