Molecule SMILES: COCC1=CCCC1
Rotational constants A, B, C (GHz): 5.8399, 1.0366, 0.908
Dipole moment mu (Debye): 1.1095
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1318.4256
Zero-point vibrational energy (Hartree): 0.177191
Internal energy at 0 K (Hartree): -349.010266
Internal energy at 298.15 K (Hartree): -349.001625
Enthalpy at 298.15 K (Hartree): -349.00068
Free energy at 298.15 K (Hartree): -349.044042
Heat capacity at 298.15 K (cal/mol K): 30.879
Atomization energy at 0 K (kcal/mol): -1891.944027563
Atomization energy at 298.15 K (kcal/mol): -1904.297169737
Atomization enthalpy at 298.15 K (kcal/mol): -1915.55907376
Atomization free energy at 298.15 K (kcal/mol): -1759.640030003