Molecule SMILES: O=CCC1CCCO1
Rotational constants A, B, C (GHz): 5.62131, 1.08126, 0.95699
Dipole moment mu (Debye): 3.6656
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1202.8698
Zero-point vibrational energy (Hartree): 0.153601
Internal energy at 0 K (Hartree): -384.958029
Internal energy at 298.15 K (Hartree): -384.949646
Enthalpy at 298.15 K (Hartree): -384.948702
Free energy at 298.15 K (Hartree): -384.993854
Heat capacity at 298.15 K (cal/mol K): 28.707
Atomization energy at 0 K (kcal/mol): -1722.8316070811
Atomization energy at 298.15 K (kcal/mol): -1733.56891358
Atomization enthalpy at 298.15 K (kcal/mol): -1743.645453102
Atomization free energy at 298.15 K (kcal/mol): -1604.928313562