Molecule SMILES: CC1(COCCC=C1)C
Rotational constants A, B, C (GHz): 2.47611, 1.40507, 1.15089
Dipole moment mu (Debye): 0.9551
Isotropic polarizability alpha (Bohr^3): 87.77
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1210.2504
Zero-point vibrational energy (Hartree): 0.206447
Internal energy at 0 K (Hartree): -388.299393
Internal energy at 298.15 K (Hartree): -388.290236
Enthalpy at 298.15 K (Hartree): -388.289291
Free energy at 298.15 K (Hartree): -388.332644
Heat capacity at 298.15 K (cal/mol K): 36.18
Atomization energy at 0 K (kcal/mol): -2169.1831513441
Atomization energy at 298.15 K (kcal/mol): -2183.8787846151
Atomization enthalpy at 298.15 K (kcal/mol): -2196.919049144
Atomization free energy at 298.15 K (kcal/mol): -2014.0516313821