Molecule SMILES: CCOCCC1CC1O
Rotational constants A, B, C (GHz): 4.84591, 0.54422, 0.51716
Dipole moment mu (Debye): 2.0292
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 2198.3299
Zero-point vibrational energy (Hartree): 0.203505
Internal energy at 0 K (Hartree): -425.40113
Internal energy at 298.15 K (Hartree): -425.390294
Enthalpy at 298.15 K (Hartree): -425.389349
Free energy at 298.15 K (Hartree): -425.438367
Heat capacity at 298.15 K (cal/mol K): 38.483
Atomization energy at 0 K (kcal/mol): -2096.3481817141
Atomization energy at 298.15 K (kcal/mol): -2109.9895998651
Atomization enthalpy at 298.15 K (kcal/mol): -2123.029864394
Atomization free energy at 298.15 K (kcal/mol): -1943.4618889541