Molecule SMILES: CC1C=CCC1C=O
Rotational constants A, B, C (GHz): 2.96203, 1.91659, 1.31925
Dipole moment mu (Debye): 2.7748
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 952.8754
Zero-point vibrational energy (Hartree): 0.153494
Internal energy at 0 K (Hartree): -347.827155
Internal energy at 298.15 K (Hartree): -347.819179
Enthalpy at 298.15 K (Hartree): -347.818235
Free energy at 298.15 K (Hartree): -347.859968
Heat capacity at 298.15 K (cal/mol K): 29.386
Atomization energy at 0 K (kcal/mol): -1777.3828469781
Atomization energy at 298.15 K (kcal/mol): -1788.3761771491
Atomization enthalpy at 298.15 K (kcal/mol): -1798.452716671
Atomization free energy at 298.15 K (kcal/mol): -1657.845520023