Molecule SMILES: CCC12OC3COC1C23
Rotational constants A, B, C (GHz): 3.48285, 1.33144, 1.27539
Dipole moment mu (Debye): 1.9363
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1087.8976
Zero-point vibrational energy (Hartree): 0.159592
Internal energy at 0 K (Hartree): -422.983982
Internal energy at 298.15 K (Hartree): -422.976215
Enthalpy at 298.15 K (Hartree): -422.975271
Free energy at 298.15 K (Hartree): -423.016378
Heat capacity at 298.15 K (cal/mol K): 30.263
Atomization energy at 0 K (kcal/mol): -1835.2692972101
Atomization energy at 298.15 K (kcal/mol): -1847.2823295061
Atomization enthalpy at 298.15 K (kcal/mol): -1857.951237524
Atomization free energy at 298.15 K (kcal/mol): -1706.087156925