Molecule SMILES: CC1C(CO)C1(O)C#N
Rotational constants A, B, C (GHz): 1.98883, 1.37779, 1.03458
Dipole moment mu (Debye): 4.2086
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1223.3428
Zero-point vibrational energy (Hartree): 0.145988
Internal energy at 0 K (Hartree): -439.075245
Internal energy at 298.15 K (Hartree): -439.065453
Enthalpy at 298.15 K (Hartree): -439.064509
Free energy at 298.15 K (Hartree): -439.109877
Heat capacity at 298.15 K (cal/mol K): 35.528
Atomization energy at 0 K (kcal/mol): -1743.9334797331
Atomization energy at 298.15 K (kcal/mol): -1753.786626051
Atomization enthalpy at 298.15 K (kcal/mol): -1763.862538064
Atomization free energy at 298.15 K (kcal/mol): -1622.531823539