Molecule SMILES: CC1(CC=O)C2CC1O2
Rotational constants A, B, C (GHz): 3.51229, 1.10917, 0.97828
Dipole moment mu (Debye): 3.0143
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1235.5259
Zero-point vibrational energy (Hartree): 0.156913
Internal energy at 0 K (Hartree): -422.960619
Internal energy at 298.15 K (Hartree): -422.95191
Enthalpy at 298.15 K (Hartree): -422.950966
Free energy at 298.15 K (Hartree): -422.994666
Heat capacity at 298.15 K (cal/mol K): 32.527
Atomization energy at 0 K (kcal/mol): -1820.6088044431
Atomization energy at 298.15 K (kcal/mol): -1832.030723261
Atomization enthalpy at 298.15 K (kcal/mol): -1842.699631279
Atomization free energy at 298.15 K (kcal/mol): -1692.462681517