Molecule SMILES: CCCC1COC1C
Rotational constants A, B, C (GHz): 3.8129, 1.08063, 0.92578
Dipole moment mu (Debye): 1.8142
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1343.3939
Zero-point vibrational energy (Hartree): 0.19946
Internal energy at 0 K (Hartree): -350.197599
Internal energy at 298.15 K (Hartree): -350.188188
Enthalpy at 298.15 K (Hartree): -350.187244
Free energy at 298.15 K (Hartree): -350.232365
Heat capacity at 298.15 K (cal/mol K): 33.867
Atomization energy at 0 K (kcal/mol): -2009.1545511461
Atomization energy at 298.15 K (kcal/mol): -2022.8016168781
Atomization enthalpy at 298.15 K (kcal/mol): -2035.25014042
Atomization free energy at 298.15 K (kcal/mol): -1864.1008257241