Molecule SMILES: OC1CN2C=CN=C2C1
Rotational constants A, B, C (GHz): 3.74152, 1.39736, 1.18128
Dipole moment mu (Debye): 2.787
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1045.2449
Zero-point vibrational energy (Hartree): 0.13958
Internal energy at 0 K (Hartree): -418.051839
Internal energy at 298.15 K (Hartree): -418.044699
Enthalpy at 298.15 K (Hartree): -418.043755
Free energy at 298.15 K (Hartree): -418.083507
Heat capacity at 298.15 K (cal/mol K): 28.027
Atomization energy at 0 K (kcal/mol): -1717.317685498
Atomization energy at 298.15 K (kcal/mol): -1727.94643294
Atomization enthalpy at 298.15 K (kcal/mol): -1737.429348948
Atomization free energy at 298.15 K (kcal/mol): -1600.689490267