Molecule SMILES: CC(=O)c1cnccn1
Rotational constants A, B, C (GHz): 3.82646, 1.2802, 0.96491
Dipole moment mu (Debye): 2.817
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.1665
Electronic spatial extent r2 (Bohr^2): 1154.892
Zero-point vibrational energy (Hartree): 0.113689
Internal energy at 0 K (Hartree): -416.876822
Internal energy at 298.15 K (Hartree): -416.869134
Enthalpy at 298.15 K (Hartree): -416.86819
Free energy at 298.15 K (Hartree): -416.909631
Heat capacity at 298.15 K (cal/mol K): 27.841
Atomization energy at 0 K (kcal/mol): -1607.835562759
Atomization energy at 298.15 K (kcal/mol): -1616.343329781
Atomization enthalpy at 298.15 K (kcal/mol): -1624.640253779
Atomization free energy at 298.15 K (kcal/mol): -1505.2943170691