Molecule SMILES: OCC1COCCC1O
Rotational constants A, B, C (GHz): 2.48607, 1.27058, 0.96773
Dipole moment mu (Debye): 1.0971
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1265.4423
Zero-point vibrational energy (Hartree): 0.183186
Internal energy at 0 K (Hartree): -461.359092
Internal energy at 298.15 K (Hartree): -461.34985
Enthalpy at 298.15 K (Hartree): -461.348906
Free energy at 298.15 K (Hartree): -461.392874
Heat capacity at 298.15 K (cal/mol K): 35.024
Atomization energy at 0 K (kcal/mol): -1933.6357255231
Atomization energy at 298.15 K (kcal/mol): -1946.499660023
Atomization enthalpy at 298.15 K (kcal/mol): -1958.3545600511
Atomization free energy at 298.15 K (kcal/mol): -1791.696327268