Molecule SMILES: c1c2c(n[nH]1)N=COC2
Rotational constants A, B, C (GHz): 3.87868, 1.63652, 1.15923
Dipole moment mu (Debye): 4.2387
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 963.9112
Zero-point vibrational energy (Hartree): 0.105307
Internal energy at 0 K (Hartree): -432.893842
Internal energy at 298.15 K (Hartree): -432.887255
Enthalpy at 298.15 K (Hartree): -432.886311
Free energy at 298.15 K (Hartree): -432.926445
Heat capacity at 298.15 K (cal/mol K): 24.668
Atomization energy at 0 K (kcal/mol): -1469.911594595
Atomization energy at 298.15 K (kcal/mol): -1478.221068773
Atomization enthalpy at 298.15 K (kcal/mol): -1485.924996766
Atomization free energy at 298.15 K (kcal/mol): -1373.618456018