Molecule SMILES: CCC1C(O)C=CC1O
Rotational constants A, B, C (GHz): 2.16406, 1.47237, 1.05658
Dipole moment mu (Debye): 1.3436
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1219.774
Zero-point vibrational energy (Hartree): 0.18222
Internal energy at 0 K (Hartree): -424.232401
Internal energy at 298.15 K (Hartree): -424.222786
Enthalpy at 298.15 K (Hartree): -424.221842
Free energy at 298.15 K (Hartree): -424.266871
Heat capacity at 298.15 K (cal/mol K): 36.195
Atomization energy at 0 K (kcal/mol): -1990.8118355671
Atomization energy at 298.15 K (kcal/mol): -2003.442336719
Atomization enthalpy at 298.15 K (kcal/mol): -2015.297236747
Atomization free energy at 298.15 K (kcal/mol): -1849.560187176