Molecule SMILES: CC12C3CCC(C13)C2=O
Rotational constants A, B, C (GHz): 2.52594, 1.83481, 1.34907
Dipole moment mu (Debye): 3.3719
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1013.5549
Zero-point vibrational energy (Hartree): 0.160591
Internal energy at 0 K (Hartree): -385.90609
Internal energy at 298.15 K (Hartree): -385.898321
Enthalpy at 298.15 K (Hartree): -385.897377
Free energy at 298.15 K (Hartree): -385.938172
Heat capacity at 298.15 K (cal/mol K): 30.438
Atomization energy at 0 K (kcal/mol): -1923.0672189451
Atomization energy at 298.15 K (kcal/mol): -1935.0796237321
Atomization enthalpy at 298.15 K (kcal/mol): -1945.74853175
Atomization free energy at 298.15 K (kcal/mol): -1793.9440645061