Molecule SMILES: c1c2c(on1)OC=NC2
Rotational constants A, B, C (GHz): 3.89423, 1.66334, 1.17387
Dipole moment mu (Debye): 2.3958
Isotropic polarizability alpha (Bohr^3): 63.65
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 941.8162
Zero-point vibrational energy (Hartree): 0.092238
Internal energy at 0 K (Hartree): -452.740286
Internal energy at 298.15 K (Hartree): -452.734111
Enthalpy at 298.15 K (Hartree): -452.733167
Free energy at 298.15 K (Hartree): -452.771112
Heat capacity at 298.15 K (cal/mol K): 23.587
Atomization energy at 0 K (kcal/mol): -1385.8247610861
Atomization energy at 298.15 K (kcal/mol): -1393.504216228
Atomization enthalpy at 298.15 K (kcal/mol): -1400.615148216
Atomization free energy at 298.15 K (kcal/mol): -1295.154103149