Molecule SMILES: CCCC1OC1CC
Rotational constants A, B, C (GHz): 4.69862, 0.8594, 0.80944
Dipole moment mu (Debye): 1.6354
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0957
HOMO-LUMO gap (Hartree): 0.3517
Electronic spatial extent r2 (Bohr^2): 1541.4748
Zero-point vibrational energy (Hartree): 0.198615
Internal energy at 0 K (Hartree): -350.199878
Internal energy at 298.15 K (Hartree): -350.190052
Enthalpy at 298.15 K (Hartree): -350.189107
Free energy at 298.15 K (Hartree): -350.235248
Heat capacity at 298.15 K (cal/mol K): 34.968
Atomization energy at 0 K (kcal/mol): -2010.584644157
Atomization energy at 298.15 K (kcal/mol): -2023.971293654
Atomization enthalpy at 298.15 K (kcal/mol): -2036.419189687
Atomization free energy at 298.15 K (kcal/mol): -1865.9099341711