Molecule SMILES: CC1CC(C)(C=O)C=C1
Rotational constants A, B, C (GHz): 2.73041, 1.13423, 1.07343
Dipole moment mu (Debye): 2.7741
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1276.8719
Zero-point vibrational energy (Hartree): 0.180953
Internal energy at 0 K (Hartree): -387.119816
Internal energy at 298.15 K (Hartree): -387.110272
Enthalpy at 298.15 K (Hartree): -387.109327
Free energy at 298.15 K (Hartree): -387.154608
Heat capacity at 298.15 K (cal/mol K): 35.475
Atomization energy at 0 K (kcal/mol): -2056.8395875651
Atomization energy at 298.15 K (kcal/mol): -2069.5152693651
Atomization enthalpy at 298.15 K (kcal/mol): -2081.369541884
Atomization free energy at 298.15 K (kcal/mol): -1916.0460207441