Molecule SMILES: CC(C=O)N1C=CN=N1
Rotational constants A, B, C (GHz): 3.86154, 1.03953, 1.00645
Dipole moment mu (Debye): 2.4846
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1207.8576
Zero-point vibrational energy (Hartree): 0.123875
Internal energy at 0 K (Hartree): -434.071901
Internal energy at 298.15 K (Hartree): -434.063519
Enthalpy at 298.15 K (Hartree): -434.062575
Free energy at 298.15 K (Hartree): -434.106216
Heat capacity at 298.15 K (cal/mol K): 29.383
Atomization energy at 0 K (kcal/mol): -1581.3025997121
Atomization energy at 298.15 K (kcal/mol): -1590.262800723
Atomization enthalpy at 298.15 K (kcal/mol): -1599.152720726
Atomization free energy at 298.15 K (kcal/mol): -1472.7127947711