Molecule SMILES: c1cnc([nH]1)C=O
Rotational constants A, B, C (GHz): 8.35462, 2.06683, 1.65693
Dipole moment mu (Debye): 5.8712
Isotropic polarizability alpha (Bohr^3): 57.43
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 681.5642
Zero-point vibrational energy (Hartree): 0.080405
Internal energy at 0 K (Hartree): -339.479764
Internal energy at 298.15 K (Hartree): -339.47419
Enthalpy at 298.15 K (Hartree): -339.473246
Free energy at 298.15 K (Hartree): -339.509221
Heat capacity at 298.15 K (cal/mol K): 19.949
Atomization energy at 0 K (kcal/mol): -1166.716816047
Atomization energy at 298.15 K (kcal/mol): -1172.995671101
Atomization enthalpy at 298.15 K (kcal/mol): -1178.921866097
Atomization free energy at 298.15 K (kcal/mol): -1093.6973587711