Molecule SMILES: CCC1(CO)CC=CC1
Rotational constants A, B, C (GHz): 2.19277, 1.3651, 1.08201
Dipole moment mu (Debye): 1.5458
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1256.6202
Zero-point vibrational energy (Hartree): 0.205749
Internal energy at 0 K (Hartree): -388.302832
Internal energy at 298.15 K (Hartree): -388.293177
Enthalpy at 298.15 K (Hartree): -388.292233
Free energy at 298.15 K (Hartree): -388.337068
Heat capacity at 298.15 K (cal/mol K): 37.03
Atomization energy at 0 K (kcal/mol): -2171.3411547951
Atomization energy at 298.15 K (kcal/mol): -2185.7242885841
Atomization enthalpy at 298.15 K (kcal/mol): -2198.765180622
Atomization free energy at 298.15 K (kcal/mol): -2016.827731198