Molecule SMILES: CC1C(CO)C1CC=O
Rotational constants A, B, C (GHz): 2.3665, 0.97902, 0.82399
Dipole moment mu (Debye): 1.8898
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1466.4308
Zero-point vibrational energy (Hartree): 0.180051
Internal energy at 0 K (Hartree): -424.214073
Internal energy at 298.15 K (Hartree): -424.203541
Enthalpy at 298.15 K (Hartree): -424.202597
Free energy at 298.15 K (Hartree): -424.250887
Heat capacity at 298.15 K (cal/mol K): 37.028
Atomization energy at 0 K (kcal/mol): -1979.3108506151
Atomization energy at 298.15 K (kcal/mol): -1991.365926014
Atomization enthalpy at 298.15 K (kcal/mol): -2003.2208260421
Atomization free energy at 298.15 K (kcal/mol): -1839.53008332