Molecule SMILES: C1C2C3COCOC1C23
Rotational constants A, B, C (GHz): 2.61484, 1.97702, 1.4326
Dipole moment mu (Debye): 2.0725
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 948.1286
Zero-point vibrational energy (Hartree): 0.162943
Internal energy at 0 K (Hartree): -422.988078
Internal energy at 298.15 K (Hartree): -422.981396
Enthalpy at 298.15 K (Hartree): -422.980452
Free energy at 298.15 K (Hartree): -423.018807
Heat capacity at 298.15 K (cal/mol K): 28.044
Atomization energy at 0 K (kcal/mol): -1837.839574074
Atomization energy at 298.15 K (kcal/mol): -1850.5334536351
Atomization enthalpy at 298.15 K (kcal/mol): -1861.2023616531
Atomization free energy at 298.15 K (kcal/mol): -1707.611376286