Molecule SMILES: CC1=C(C=O)C2CC1C2
Rotational constants A, B, C (GHz): 2.37197, 1.5651, 1.10834
Dipole moment mu (Debye): 4.0376
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1143.1724
Zero-point vibrational energy (Hartree): 0.159876
Internal energy at 0 K (Hartree): -385.885286
Internal energy at 298.15 K (Hartree): -385.87726
Enthalpy at 298.15 K (Hartree): -385.876316
Free energy at 298.15 K (Hartree): -385.917866
Heat capacity at 298.15 K (cal/mol K): 30.874
Atomization energy at 0 K (kcal/mol): -1910.0125217091
Atomization energy at 298.15 K (kcal/mol): -1921.863656683
Atomization enthalpy at 298.15 K (kcal/mol): -1932.532564701
Atomization free energy at 298.15 K (kcal/mol): -1781.201866752