Molecule SMILES: O=CCC1OCCC=C1
Rotational constants A, B, C (GHz): 4.26173, 0.90324, 0.7816
Dipole moment mu (Debye): 3.7248
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1441.7459
Zero-point vibrational energy (Hartree): 0.158906
Internal energy at 0 K (Hartree): -423.04091
Internal energy at 298.15 K (Hartree): -423.032194
Enthalpy at 298.15 K (Hartree): -423.03125
Free energy at 298.15 K (Hartree): -423.075536
Heat capacity at 298.15 K (cal/mol K): 31.737
Atomization energy at 0 K (kcal/mol): -1870.9921295621
Atomization energy at 298.15 K (kcal/mol): -1882.409655817
Atomization enthalpy at 298.15 K (kcal/mol): -1893.078563835
Atomization free energy at 298.15 K (kcal/mol): -1743.209334347