Molecule SMILES: CCCC1OCC11CO1
Rotational constants A, B, C (GHz): 3.29428, 0.8933, 0.77086
Dipole moment mu (Debye): 1.6845
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1552.0716
Zero-point vibrational energy (Hartree): 0.180847
Internal energy at 0 K (Hartree): -424.188353
Internal energy at 298.15 K (Hartree): -424.178862
Enthalpy at 298.15 K (Hartree): -424.177917
Free energy at 298.15 K (Hartree): -424.223435
Heat capacity at 298.15 K (cal/mol K): 34.516
Atomization energy at 0 K (kcal/mol): -1963.1713191351
Atomization energy at 298.15 K (kcal/mol): -1975.879631403
Atomization enthalpy at 298.15 K (kcal/mol): -1987.733903922
Atomization free energy at 298.15 K (kcal/mol): -1822.303706252