Molecule SMILES: CC1C(O)CNC1C#N
Rotational constants A, B, C (GHz): 2.12207, 1.59103, 1.29534
Dipole moment mu (Debye): 5.6591
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1084.3187
Zero-point vibrational energy (Hartree): 0.15984
Internal energy at 0 K (Hartree): -419.216872
Internal energy at 298.15 K (Hartree): -419.207635
Enthalpy at 298.15 K (Hartree): -419.206691
Free energy at 298.15 K (Hartree): -419.250834
Heat capacity at 298.15 K (cal/mol K): 34.063
Atomization energy at 0 K (kcal/mol): -1820.5347583811
Atomization energy at 298.15 K (kcal/mol): -1831.624724938
Atomization enthalpy at 298.15 K (kcal/mol): -1842.293632956
Atomization free energy at 298.15 K (kcal/mol): -1691.975107024