Molecule SMILES: C1CC2=CCCC2O1
Rotational constants A, B, C (GHz): 4.21799, 1.94852, 1.42862
Dipole moment mu (Debye): 1.347
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 888.5108
Zero-point vibrational energy (Hartree): 0.156699
Internal energy at 0 K (Hartree): -347.818363
Internal energy at 298.15 K (Hartree): -347.811667
Enthalpy at 298.15 K (Hartree): -347.810722
Free energy at 298.15 K (Hartree): -347.849343
Heat capacity at 298.15 K (cal/mol K): 26.118
Atomization energy at 0 K (kcal/mol): -1771.86578785
Atomization energy at 298.15 K (kcal/mol): -1783.6623295411
Atomization enthalpy at 298.15 K (kcal/mol): -1793.738241554
Atomization free energy at 298.15 K (kcal/mol): -1651.178236898