Molecule SMILES: CC(C=O)C1CC1C#N
Rotational constants A, B, C (GHz): 2.41487, 1.15638, 0.90776
Dipole moment mu (Debye): 4.3244
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1306.6732
Zero-point vibrational energy (Hartree): 0.145844
Internal energy at 0 K (Hartree): -401.964108
Internal energy at 298.15 K (Hartree): -401.954646
Enthalpy at 298.15 K (Hartree): -401.953702
Free energy at 298.15 K (Hartree): -401.999174
Heat capacity at 298.15 K (cal/mol K): 33.539
Atomization energy at 0 K (kcal/mol): -1810.8698647631
Atomization energy at 298.15 K (kcal/mol): -1820.9307165601
Atomization enthalpy at 298.15 K (kcal/mol): -1831.006628573
Atomization free energy at 298.15 K (kcal/mol): -1689.996571147