Molecule SMILES: CC1(C(=O)C=CCO1)C
Rotational constants A, B, C (GHz): 2.23861, 1.79899, 1.28419
Dipole moment mu (Debye): 3.0542
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 1055.028
Zero-point vibrational energy (Hartree): 0.158077
Internal energy at 0 K (Hartree): -423.059323
Internal energy at 298.15 K (Hartree): -423.050531
Enthalpy at 298.15 K (Hartree): -423.049586
Free energy at 298.15 K (Hartree): -423.092354
Heat capacity at 298.15 K (cal/mol K): 33.621
Atomization energy at 0 K (kcal/mol): -1882.5464527791
Atomization energy at 298.15 K (kcal/mol): -1893.91628835
Atomization enthalpy at 298.15 K (kcal/mol): -1904.584568859
Atomization free energy at 298.15 K (kcal/mol): -1753.762780709