Molecule SMILES: CC1C(C(C)=O)C1(C)C
Rotational constants A, B, C (GHz): 2.13203, 1.2529, 1.09449
Dipole moment mu (Debye): 2.4951
Isotropic polarizability alpha (Bohr^3): 88.31
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1316.0273
Zero-point vibrational energy (Hartree): 0.202608
Internal energy at 0 K (Hartree): -388.317475
Internal energy at 298.15 K (Hartree): -388.306667
Enthalpy at 298.15 K (Hartree): -388.305723
Free energy at 298.15 K (Hartree): -388.35278
Heat capacity at 298.15 K (cal/mol K): 39.999
Atomization energy at 0 K (kcal/mol): -2180.5297690821
Atomization energy at 298.15 K (kcal/mol): -2194.1893849941
Atomization enthalpy at 298.15 K (kcal/mol): -2207.230277032
Atomization free energy at 298.15 K (kcal/mol): -2026.6871526061