Molecule SMILES: CCC12COC1C1OC21
Rotational constants A, B, C (GHz): 2.63488, 1.60799, 1.29699
Dipole moment mu (Debye): 3.0527
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1050.2945
Zero-point vibrational energy (Hartree): 0.158668
Internal energy at 0 K (Hartree): -422.951376
Internal energy at 298.15 K (Hartree): -422.943452
Enthalpy at 298.15 K (Hartree): -422.942508
Free energy at 298.15 K (Hartree): -422.983752
Heat capacity at 298.15 K (cal/mol K): 30.9
Atomization energy at 0 K (kcal/mol): -1814.8087387561
Atomization energy at 298.15 K (kcal/mol): -1826.723252139
Atomization enthalpy at 298.15 K (kcal/mol): -1837.392160157
Atomization free energy at 298.15 K (kcal/mol): -1685.614048291