Molecule SMILES: CC1CC(=O)C(C)=C1
Rotational constants A, B, C (GHz): 3.38424, 1.67892, 1.2083
Dipole moment mu (Debye): 3.2273
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1029.1378
Zero-point vibrational energy (Hartree): 0.153275
Internal energy at 0 K (Hartree): -347.858893
Internal energy at 298.15 K (Hartree): -347.850573
Enthalpy at 298.15 K (Hartree): -347.849629
Free energy at 298.15 K (Hartree): -347.891952
Heat capacity at 298.15 K (cal/mol K): 30.373
Atomization energy at 0 K (kcal/mol): -1797.2987276201
Atomization energy at 298.15 K (kcal/mol): -1808.076194695
Atomization enthalpy at 298.15 K (kcal/mol): -1818.152734217
Atomization free energy at 298.15 K (kcal/mol): -1677.915767879