Molecule SMILES: CC(CO)N1C=NN=N1
Rotational constants A, B, C (GHz): 3.83035, 1.01704, 0.89447
Dipole moment mu (Debye): 4.9458
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1286.0834
Zero-point vibrational energy (Hartree): 0.136281
Internal energy at 0 K (Hartree): -451.302446
Internal energy at 298.15 K (Hartree): -451.293727
Enthalpy at 298.15 K (Hartree): -451.292783
Free energy at 298.15 K (Hartree): -451.337288
Heat capacity at 298.15 K (cal/mol K): 30.823
Atomization energy at 0 K (kcal/mol): -1577.024870859
Atomization energy at 298.15 K (kcal/mol): -1586.6615265721
Atomization enthalpy at 298.15 K (kcal/mol): -1596.14444258
Atomization free energy at 298.15 K (kcal/mol): -1461.772175356