Molecule SMILES: CC1C(O)C1CC(C)=O
Rotational constants A, B, C (GHz): 2.79342, 1.01719, 0.89768
Dipole moment mu (Debye): 3.7567
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1397.4267
Zero-point vibrational energy (Hartree): 0.179739
Internal energy at 0 K (Hartree): -424.231523
Internal energy at 298.15 K (Hartree): -424.22106
Enthalpy at 298.15 K (Hartree): -424.220116
Free energy at 298.15 K (Hartree): -424.267724
Heat capacity at 298.15 K (cal/mol K): 37.621
Atomization energy at 0 K (kcal/mol): -1990.2608826651
Atomization energy at 298.15 K (kcal/mol): -2002.3592561851
Atomization enthalpy at 298.15 K (kcal/mol): -2014.214156213
Atomization free energy at 298.15 K (kcal/mol): -1850.095452353