Molecule SMILES: CC1(C=CC(=O)C1=O)C
Rotational constants A, B, C (GHz): 2.58417, 1.51837, 1.20573
Dipole moment mu (Debye): 5.0158
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0921
HOMO-LUMO gap (Hartree): 0.1377
Electronic spatial extent r2 (Bohr^2): 1076.6455
Zero-point vibrational energy (Hartree): 0.134417
Internal energy at 0 K (Hartree): -421.873669
Internal energy at 298.15 K (Hartree): -421.864924
Enthalpy at 298.15 K (Hartree): -421.86398
Free energy at 298.15 K (Hartree): -421.907041
Heat capacity at 298.15 K (cal/mol K): 32.383
Atomization energy at 0 K (kcal/mol): -1766.3895168071
Atomization energy at 298.15 K (kcal/mol): -1776.0117398131
Atomization enthalpy at 298.15 K (kcal/mol): -1785.4946558211
Atomization free energy at 298.15 K (kcal/mol): -1651.1907870781