Molecule SMILES: COC1C=CCCC1O
Rotational constants A, B, C (GHz): 2.18222, 1.53133, 1.04
Dipole moment mu (Debye): 2.2258
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1221.2183
Zero-point vibrational energy (Hartree): 0.183293
Internal energy at 0 K (Hartree): -424.231207
Internal energy at 298.15 K (Hartree): -424.222174
Enthalpy at 298.15 K (Hartree): -424.22123
Free energy at 298.15 K (Hartree): -424.264978
Heat capacity at 298.15 K (cal/mol K): 34.396
Atomization energy at 0 K (kcal/mol): -1990.0625898211
Atomization energy at 298.15 K (kcal/mol): -2003.0583012111
Atomization enthalpy at 298.15 K (kcal/mol): -2014.913201239
Atomization free energy at 298.15 K (kcal/mol): -1848.372312639