Molecule SMILES: CCC1(CO)CCC=C1
Rotational constants A, B, C (GHz): 2.21998, 1.34336, 1.07558
Dipole moment mu (Debye): 1.3641
Isotropic polarizability alpha (Bohr^3): 86.77
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1269.7796
Zero-point vibrational energy (Hartree): 0.205668
Internal energy at 0 K (Hartree): -388.301906
Internal energy at 298.15 K (Hartree): -388.292038
Enthalpy at 298.15 K (Hartree): -388.291094
Free energy at 298.15 K (Hartree): -388.336663
Heat capacity at 298.15 K (cal/mol K): 37.197
Atomization energy at 0 K (kcal/mol): -2170.760081461
Atomization energy at 298.15 K (kcal/mol): -2185.009555833
Atomization enthalpy at 298.15 K (kcal/mol): -2198.050447871
Atomization free energy at 298.15 K (kcal/mol): -2016.573590053