Molecule SMILES: O=CC1OCCCC=C1
Rotational constants A, B, C (GHz): 3.15307, 1.18235, 0.89936
Dipole moment mu (Debye): 3.1618
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1283.1198
Zero-point vibrational energy (Hartree): 0.15915
Internal energy at 0 K (Hartree): -423.033475
Internal energy at 298.15 K (Hartree): -423.025027
Enthalpy at 298.15 K (Hartree): -423.024083
Free energy at 298.15 K (Hartree): -423.06712
Heat capacity at 298.15 K (cal/mol K): 31.604
Atomization energy at 0 K (kcal/mol): -1866.3266001471
Atomization energy at 298.15 K (kcal/mol): -1877.912298814
Atomization enthalpy at 298.15 K (kcal/mol): -1888.581206832
Atomization free energy at 298.15 K (kcal/mol): -1737.928218603