Molecule SMILES: CC(=O)C1=NCC(=N)N1
Rotational constants A, B, C (GHz): 4.00259, 1.10254, 0.87369
Dipole moment mu (Debye): 1.4006
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0744
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 1275.0742
Zero-point vibrational energy (Hartree): 0.12409
Internal energy at 0 K (Hartree): -434.116617
Internal energy at 298.15 K (Hartree): -434.107975
Enthalpy at 298.15 K (Hartree): -434.107031
Free energy at 298.15 K (Hartree): -434.150734
Heat capacity at 298.15 K (cal/mol K): 30.939
Atomization energy at 0 K (kcal/mol): -1609.3622921561
Atomization energy at 298.15 K (kcal/mol): -1618.159340827
Atomization enthalpy at 298.15 K (kcal/mol): -1627.04926083
Atomization free energy at 298.15 K (kcal/mol): -1500.648240433