Molecule SMILES: C(CO)N(C=O)C(=N)N
Rotational constants A, B, C (GHz): 2.76744, 1.10553, 0.88284
Dipole moment mu (Debye): 6.3111
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1319.0902
Zero-point vibrational energy (Hartree): 0.148093
Internal energy at 0 K (Hartree): -472.428572
Internal energy at 298.15 K (Hartree): -472.41913
Enthalpy at 298.15 K (Hartree): -472.418186
Free energy at 298.15 K (Hartree): -472.463392
Heat capacity at 298.15 K (cal/mol K): 34.512
Atomization energy at 0 K (kcal/mol): -1668.098389574
Atomization energy at 298.15 K (kcal/mol): -1678.169909024
Atomization enthalpy at 298.15 K (kcal/mol): -1688.245821037
Atomization free energy at 298.15 K (kcal/mol): -1546.198491234