Molecule SMILES: CC1CCC=C(C1)C=O
Rotational constants A, B, C (GHz): 2.5588, 1.19185, 0.84466
Dipole moment mu (Debye): 3.5056
Isotropic polarizability alpha (Bohr^3): 87.67
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1384.7429
Zero-point vibrational energy (Hartree): 0.183148
Internal energy at 0 K (Hartree): -387.138295
Internal energy at 298.15 K (Hartree): -387.129447
Enthalpy at 298.15 K (Hartree): -387.128503
Free energy at 298.15 K (Hartree): -387.171803
Heat capacity at 298.15 K (cal/mol K): 33.744
Atomization energy at 0 K (kcal/mol): -2068.4353263761
Atomization energy at 298.15 K (kcal/mol): -2081.5477544401
Atomization enthalpy at 298.15 K (kcal/mol): -2093.402654468
Atomization free energy at 298.15 K (kcal/mol): -1926.8360379991