Molecule SMILES: CC1=C(CC(=O)C1)C
Rotational constants A, B, C (GHz): 3.32317, 1.6646, 1.14011
Dipole moment mu (Debye): 3.0246
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1049.9491
Zero-point vibrational energy (Hartree): 0.152144
Internal energy at 0 K (Hartree): -347.855425
Internal energy at 298.15 K (Hartree): -347.846988
Enthalpy at 298.15 K (Hartree): -347.846044
Free energy at 298.15 K (Hartree): -347.888374
Heat capacity at 298.15 K (cal/mol K): 30.978
Atomization energy at 0 K (kcal/mol): -1795.1225264081
Atomization energy at 298.15 K (kcal/mol): -1805.8265749301
Atomization enthalpy at 298.15 K (kcal/mol): -1815.903114452
Atomization free energy at 298.15 K (kcal/mol): -1675.6705406771