Molecule SMILES: CC1C2CC1(C=O)C=C2
Rotational constants A, B, C (GHz): 2.46723, 1.66742, 1.26476
Dipole moment mu (Debye): 2.6788
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1053.7965
Zero-point vibrational energy (Hartree): 0.158885
Internal energy at 0 K (Hartree): -385.865833
Internal energy at 298.15 K (Hartree): -385.857694
Enthalpy at 298.15 K (Hartree): -385.856749
Free energy at 298.15 K (Hartree): -385.898559
Heat capacity at 298.15 K (cal/mol K): 31.709
Atomization energy at 0 K (kcal/mol): -1897.8055891321
Atomization energy at 298.15 K (kcal/mol): -1909.5858155891
Atomization enthalpy at 298.15 K (kcal/mol): -1920.254096098
Atomization free energy at 298.15 K (kcal/mol): -1769.0865504891