Molecule SMILES: CC1CC(C=O)C=C1C
Rotational constants A, B, C (GHz): 3.05657, 1.00716, 0.81967
Dipole moment mu (Debye): 3.4258
Isotropic polarizability alpha (Bohr^3): 86.97
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1445.273
Zero-point vibrational energy (Hartree): 0.181228
Internal energy at 0 K (Hartree): -387.126575
Internal energy at 298.15 K (Hartree): -387.116991
Enthalpy at 298.15 K (Hartree): -387.116047
Free energy at 298.15 K (Hartree): -387.161512
Heat capacity at 298.15 K (cal/mol K): 35.232
Atomization energy at 0 K (kcal/mol): -2061.0809208961
Atomization energy at 298.15 K (kcal/mol): -2073.7315023361
Atomization enthalpy at 298.15 K (kcal/mol): -2085.586402364
Atomization free energy at 298.15 K (kcal/mol): -1920.3783428801