Molecule SMILES: CN1CC(=NO)C1C#C
Rotational constants A, B, C (GHz): 2.11016, 1.34681, 0.86633
Dipole moment mu (Debye): 1.0307
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1314.8441
Zero-point vibrational energy (Hartree): 0.132851
Internal energy at 0 K (Hartree): -417.893007
Internal energy at 298.15 K (Hartree): -417.883647
Enthalpy at 298.15 K (Hartree): -417.882703
Free energy at 298.15 K (Hartree): -417.927219
Heat capacity at 298.15 K (cal/mol K): 34.262
Atomization energy at 0 K (kcal/mol): -1617.64917601
Atomization energy at 298.15 K (kcal/mol): -1626.884853472
Atomization enthalpy at 298.15 K (kcal/mol): -1636.36776948
Atomization free energy at 298.15 K (kcal/mol): -1502.617363675