Molecule SMILES: c1c[nH]nc1CNC=O
Rotational constants A, B, C (GHz): 4.08213, 1.0121, 0.87047
Dipole moment mu (Debye): 3.5425
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1284.3308
Zero-point vibrational energy (Hartree): 0.12689
Internal energy at 0 K (Hartree): -434.112577
Internal energy at 298.15 K (Hartree): -434.104408
Enthalpy at 298.15 K (Hartree): -434.103463
Free energy at 298.15 K (Hartree): -434.146879
Heat capacity at 298.15 K (cal/mol K): 29.167
Atomization energy at 0 K (kcal/mol): -1606.827155796
Atomization energy at 298.15 K (kcal/mol): -1615.921016224
Atomization enthalpy at 298.15 K (kcal/mol): -1624.810308718
Atomization free energy at 298.15 K (kcal/mol): -1498.2291932381