Molecule SMILES: CC1OC(=N)C1(N)C#N
Rotational constants A, B, C (GHz): 2.02385, 1.60653, 1.25117
Dipole moment mu (Debye): 3.4476
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1076.8
Zero-point vibrational energy (Hartree): 0.123818
Internal energy at 0 K (Hartree): -434.071096
Internal energy at 298.15 K (Hartree): -434.062099
Enthalpy at 298.15 K (Hartree): -434.061154
Free energy at 298.15 K (Hartree): -434.104786
Heat capacity at 298.15 K (cal/mol K): 32.652
Atomization energy at 0 K (kcal/mol): -1580.7974549671
Atomization energy at 298.15 K (kcal/mol): -1589.371737943
Atomization enthalpy at 298.15 K (kcal/mol): -1598.261030437
Atomization free energy at 298.15 K (kcal/mol): -1471.815456901