Molecule SMILES: CN1C=C(C=N1)C1CO1
Rotational constants A, B, C (GHz): 5.7245, 0.92507, 0.8453
Dipole moment mu (Debye): 3.5446
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1360.5265
Zero-point vibrational energy (Hartree): 0.136942
Internal energy at 0 K (Hartree): -418.001876
Internal energy at 298.15 K (Hartree): -417.993543
Enthalpy at 298.15 K (Hartree): -417.992599
Free energy at 298.15 K (Hartree): -418.036193
Heat capacity at 298.15 K (cal/mol K): 29.529
Atomization energy at 0 K (kcal/mol): -1685.965453331
Atomization energy at 298.15 K (kcal/mol): -1695.845582536
Atomization enthalpy at 298.15 K (kcal/mol): -1705.328498544
Atomization free energy at 298.15 K (kcal/mol): -1570.9995294411