Molecule SMILES: CC(C=O)C1=NNC=N1
Rotational constants A, B, C (GHz): 3.35124, 1.10193, 0.96677
Dipole moment mu (Debye): 4.8578
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1224.1458
Zero-point vibrational energy (Hartree): 0.124898
Internal energy at 0 K (Hartree): -434.103289
Internal energy at 298.15 K (Hartree): -434.094784
Enthalpy at 298.15 K (Hartree): -434.093839
Free energy at 298.15 K (Hartree): -434.138432
Heat capacity at 298.15 K (cal/mol K): 29.601
Atomization energy at 0 K (kcal/mol): -1600.9988522041
Atomization energy at 298.15 K (kcal/mol): -1609.881869608
Atomization enthalpy at 298.15 K (kcal/mol): -1618.771162102
Atomization free energy at 298.15 K (kcal/mol): -1492.928624715