Molecule SMILES: CC(CO)N1N=NN=N1
Rotational constants A, B, C (GHz): 4.0168, 0.98997, 0.95805
Dipole moment mu (Debye): 4.8613
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.2981
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1246.9723
Zero-point vibrational energy (Hartree): 0.123763
Internal energy at 0 K (Hartree): -467.329347
Internal energy at 298.15 K (Hartree): -467.320642
Enthalpy at 298.15 K (Hartree): -467.319697
Free energy at 298.15 K (Hartree): -467.363922
Heat capacity at 298.15 K (cal/mol K): 30.034
Atomization energy at 0 K (kcal/mol): -1445.301319124
Atomization energy at 298.15 K (kcal/mol): -1454.0575797101
Atomization enthalpy at 298.15 K (kcal/mol): -1462.9468722041
Atomization free energy at 298.15 K (kcal/mol): -1336.2584526851