Molecule SMILES: O=CC1(COC=N1)C#N
Rotational constants A, B, C (GHz): 2.16249, 1.71522, 1.24819
Dipole moment mu (Debye): 2.7376
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): -0.0667
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 993.4214
Zero-point vibrational energy (Hartree): 0.089009
Internal energy at 0 K (Hartree): -452.765038
Internal energy at 298.15 K (Hartree): -452.75721
Enthalpy at 298.15 K (Hartree): -452.756266
Free energy at 298.15 K (Hartree): -452.798198
Heat capacity at 298.15 K (cal/mol K): 27.246
Atomization energy at 0 K (kcal/mol): -1401.3568638541
Atomization energy at 298.15 K (kcal/mol): -1407.999046619
Atomization enthalpy at 298.15 K (kcal/mol): -1415.109978607
Atomization free energy at 298.15 K (kcal/mol): -1312.150811923