Molecule SMILES: CCC1=C(C(=O)CC1)C
Rotational constants A, B, C (GHz): 2.63943, 1.21425, 0.90174
Dipole moment mu (Debye): 3.7534
Isotropic polarizability alpha (Bohr^3): 88.1
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1352.2221
Zero-point vibrational energy (Hartree): 0.181572
Internal energy at 0 K (Hartree): -387.152842
Internal energy at 298.15 K (Hartree): -387.142899
Enthalpy at 298.15 K (Hartree): -387.141954
Free energy at 298.15 K (Hartree): -387.188902
Heat capacity at 298.15 K (cal/mol K): 35.466
Atomization energy at 0 K (kcal/mol): -2077.5636997991
Atomization energy at 298.15 K (kcal/mol): -2089.9890055081
Atomization enthalpy at 298.15 K (kcal/mol): -2101.843278027
Atomization free energy at 298.15 K (kcal/mol): -1937.5658143901