Molecule SMILES: CNC1=CC(=O)CNC1
Rotational constants A, B, C (GHz): 2.69137, 1.23982, 0.8734
Dipole moment mu (Debye): 6.159
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1320.2671
Zero-point vibrational energy (Hartree): 0.160869
Internal energy at 0 K (Hartree): -419.232775
Internal energy at 298.15 K (Hartree): -419.223834
Enthalpy at 298.15 K (Hartree): -419.22289
Free energy at 298.15 K (Hartree): -419.266475
Heat capacity at 298.15 K (cal/mol K): 33.17
Atomization energy at 0 K (kcal/mol): -1830.514034008
Atomization energy at 298.15 K (kcal/mol): -1841.7897432291
Atomization enthalpy at 298.15 K (kcal/mol): -1852.458651247
Atomization free energy at 298.15 K (kcal/mol): -1701.789975293