Molecule SMILES: NC12C(OC1=N)C2C#C
Rotational constants A, B, C (GHz): 2.34051, 1.5512, 1.29092
Dipole moment mu (Debye): 1.3953
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1034.2263
Zero-point vibrational energy (Hartree): 0.111525
Internal energy at 0 K (Hartree): -416.730904
Internal energy at 298.15 K (Hartree): -416.722654
Enthalpy at 298.15 K (Hartree): -416.72171
Free energy at 298.15 K (Hartree): -416.763575
Heat capacity at 298.15 K (cal/mol K): 31.429
Atomization energy at 0 K (kcal/mol): -1516.270704497
Atomization energy at 298.15 K (kcal/mol): -1524.425811461
Atomization enthalpy at 298.15 K (kcal/mol): -1532.722735459
Atomization free energy at 298.15 K (kcal/mol): -1413.642862565