Molecule SMILES: COCC(=O)NC(=N)N
Rotational constants A, B, C (GHz): 2.67919, 1.0487, 0.81086
Dipole moment mu (Debye): 1.4502
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1415.3372
Zero-point vibrational energy (Hartree): 0.14741
Internal energy at 0 K (Hartree): -472.44038
Internal energy at 298.15 K (Hartree): -472.430593
Enthalpy at 298.15 K (Hartree): -472.429648
Free energy at 298.15 K (Hartree): -472.475766
Heat capacity at 298.15 K (cal/mol K): 34.928
Atomization energy at 0 K (kcal/mol): -1675.5080158461
Atomization energy at 298.15 K (kcal/mol): -1685.363044691
Atomization enthalpy at 298.15 K (kcal/mol): -1695.438329195
Atomization free energy at 298.15 K (kcal/mol): -1553.9632876001