Molecule SMILES: CC1=CCCC2OC2C1
Rotational constants A, B, C (GHz): 2.59362, 1.44418, 1.00824
Dipole moment mu (Debye): 1.8211
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1222.9442
Zero-point vibrational energy (Hartree): 0.183923
Internal energy at 0 K (Hartree): -387.088544
Internal energy at 298.15 K (Hartree): -387.080267
Enthalpy at 298.15 K (Hartree): -387.079323
Free energy at 298.15 K (Hartree): -387.121101
Heat capacity at 298.15 K (cal/mol K): 32.846
Atomization energy at 0 K (kcal/mol): -2037.2161261171
Atomization energy at 298.15 K (kcal/mol): -2050.6868618201
Atomization enthalpy at 298.15 K (kcal/mol): -2062.541761848
Atomization free energy at 298.15 K (kcal/mol): -1895.0200766811