Molecule SMILES: CC(C=O)C1=NNN=C1
Rotational constants A, B, C (GHz): 3.35633, 1.06801, 0.93784
Dipole moment mu (Debye): 2.4156
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1246.7791
Zero-point vibrational energy (Hartree): 0.124874
Internal energy at 0 K (Hartree): -434.080769
Internal energy at 298.15 K (Hartree): -434.072265
Enthalpy at 298.15 K (Hartree): -434.071321
Free energy at 298.15 K (Hartree): -434.115926
Heat capacity at 298.15 K (cal/mol K): 29.569
Atomization energy at 0 K (kcal/mol): -1586.867349524
Atomization energy at 298.15 K (kcal/mol): -1595.750994437
Atomization enthalpy at 298.15 K (kcal/mol): -1604.64091444
Atomization free energy at 298.15 K (kcal/mol): -1478.805907161