Molecule SMILES: CCCC1OC1C
Rotational constants A, B, C (GHz): 6.06681, 1.2573, 1.15645
Dipole moment mu (Debye): 1.6906
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0946
HOMO-LUMO gap (Hartree): 0.3511
Electronic spatial extent r2 (Bohr^2): 1096.161
Zero-point vibrational energy (Hartree): 0.170159
Internal energy at 0 K (Hartree): -310.911406
Internal energy at 298.15 K (Hartree): -310.902926
Enthalpy at 298.15 K (Hartree): -310.901982
Free energy at 298.15 K (Hartree): -310.944548
Heat capacity at 298.15 K (cal/mol K): 30.111
Atomization energy at 0 K (kcal/mol): -1733.756538771
Atomization energy at 298.15 K (kcal/mol): -1745.321529641
Atomization enthalpy at 298.15 K (kcal/mol): -1755.991692677
Atomization free energy at 298.15 K (kcal/mol): -1610.18181891