Molecule SMILES: c1cnc[nH]c1=O
Rotational constants A, B, C (GHz): 6.00403, 2.80433, 1.91151
Dipole moment mu (Debye): 2.1772
Isotropic polarizability alpha (Bohr^3): 54.42
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 604.0391
Zero-point vibrational energy (Hartree): 0.082053
Internal energy at 0 K (Hartree): -339.50409
Internal energy at 298.15 K (Hartree): -339.49897
Enthalpy at 298.15 K (Hartree): -339.498026
Free energy at 298.15 K (Hartree): -339.532954
Heat capacity at 298.15 K (cal/mol K): 19.155
Atomization energy at 0 K (kcal/mol): -1181.981599981
Atomization energy at 298.15 K (kcal/mol): -1188.545344121
Atomization enthalpy at 298.15 K (kcal/mol): -1194.471539117
Atomization free energy at 298.15 K (kcal/mol): -1108.590029868