Molecule SMILES: NC1C2OC=NC12C#C
Rotational constants A, B, C (GHz): 2.92239, 1.51132, 1.26997
Dipole moment mu (Debye): 0.9296
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1004.8754
Zero-point vibrational energy (Hartree): 0.112599
Internal energy at 0 K (Hartree): -416.752406
Internal energy at 298.15 K (Hartree): -416.744515
Enthalpy at 298.15 K (Hartree): -416.743571
Free energy at 298.15 K (Hartree): -416.784557
Heat capacity at 298.15 K (cal/mol K): 30.274
Atomization energy at 0 K (kcal/mol): -1529.763403015
Atomization energy at 298.15 K (kcal/mol): -1538.14378571
Atomization enthalpy at 298.15 K (kcal/mol): -1546.440709708
Atomization free energy at 298.15 K (kcal/mol): -1426.809256403