Molecule SMILES: CNC1C(OC1=N)C#C
Rotational constants A, B, C (GHz): 2.63613, 1.1985, 0.90265
Dipole moment mu (Debye): 2.6718
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1294.2172
Zero-point vibrational energy (Hartree): 0.13467
Internal energy at 0 K (Hartree): -417.949952
Internal energy at 298.15 K (Hartree): -417.940837
Enthalpy at 298.15 K (Hartree): -417.939892
Free energy at 298.15 K (Hartree): -417.984196
Heat capacity at 298.15 K (cal/mol K): 33.104
Atomization energy at 0 K (kcal/mol): -1653.382676015
Atomization energy at 298.15 K (kcal/mol): -1662.772093182
Atomization enthalpy at 298.15 K (kcal/mol): -1672.254381681
Atomization free energy at 298.15 K (kcal/mol): -1538.370943968