Molecule SMILES: c1c2c([nH]n1)N=COC2
Rotational constants A, B, C (GHz): 3.91076, 1.62127, 1.15438
Dipole moment mu (Debye): 1.6744
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 965.7767
Zero-point vibrational energy (Hartree): 0.105694
Internal energy at 0 K (Hartree): -432.895917
Internal energy at 298.15 K (Hartree): -432.889444
Enthalpy at 298.15 K (Hartree): -432.8885
Free energy at 298.15 K (Hartree): -432.927433
Heat capacity at 298.15 K (cal/mol K): 24.403
Atomization energy at 0 K (kcal/mol): -1471.21367577
Atomization energy at 298.15 K (kcal/mol): -1479.5946859741
Atomization enthalpy at 298.15 K (kcal/mol): -1487.298613967
Atomization free energy at 298.15 K (kcal/mol): -1374.23843491