Molecule SMILES: CC1NC1C(=NO)C#C
Rotational constants A, B, C (GHz): 2.56296, 1.16893, 0.97279
Dipole moment mu (Debye): 1.1399
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1266.3793
Zero-point vibrational energy (Hartree): 0.133488
Internal energy at 0 K (Hartree): -417.902385
Internal energy at 298.15 K (Hartree): -417.892902
Enthalpy at 298.15 K (Hartree): -417.891958
Free energy at 298.15 K (Hartree): -417.936883
Heat capacity at 298.15 K (cal/mol K): 34.791
Atomization energy at 0 K (kcal/mol): -1623.533955412
Atomization energy at 298.15 K (kcal/mol): -1632.692449267
Atomization enthalpy at 298.15 K (kcal/mol): -1642.175365275
Atomization free energy at 298.15 K (kcal/mol): -1508.6816106511