Molecule SMILES: O=CC1OC2CCC2=C1
Rotational constants A, B, C (GHz): 4.08885, 1.11521, 1.01368
Dipole moment mu (Debye): 3.175
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1186.8002
Zero-point vibrational energy (Hartree): 0.135262
Internal energy at 0 K (Hartree): -421.80162
Internal energy at 298.15 K (Hartree): -421.793786
Enthalpy at 298.15 K (Hartree): -421.792842
Free energy at 298.15 K (Hartree): -421.834924
Heat capacity at 298.15 K (cal/mol K): 29.15
Atomization energy at 0 K (kcal/mol): -1721.1781208661
Atomization energy at 298.15 K (kcal/mol): -1731.372004571
Atomization enthalpy at 298.15 K (kcal/mol): -1740.854920579
Atomization free energy at 298.15 K (kcal/mol): -1605.936720525