Molecule SMILES: CC1C=CCC(=O)C=C1
Rotational constants A, B, C (GHz): 3.20715, 1.24001, 0.95206
Dipole moment mu (Debye): 3.5991
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1246.4964
Zero-point vibrational energy (Hartree): 0.159586
Internal energy at 0 K (Hartree): -385.920496
Internal energy at 298.15 K (Hartree): -385.912118
Enthalpy at 298.15 K (Hartree): -385.911174
Free energy at 298.15 K (Hartree): -385.953608
Heat capacity at 298.15 K (cal/mol K): 32.299
Atomization energy at 0 K (kcal/mol): -1932.1071135991
Atomization energy at 298.15 K (kcal/mol): -1943.7373654051
Atomization enthalpy at 298.15 K (kcal/mol): -1954.406273423
Atomization free energy at 298.15 K (kcal/mol): -1803.63029343