Molecule SMILES: NC(=O)C1COC(=N)N1
Rotational constants A, B, C (GHz): 3.26772, 1.25409, 1.04108
Dipole moment mu (Debye): 6.441
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1137.4753
Zero-point vibrational energy (Hartree): 0.125836
Internal energy at 0 K (Hartree): -471.254502
Internal energy at 298.15 K (Hartree): -471.245979
Enthalpy at 298.15 K (Hartree): -471.245035
Free energy at 298.15 K (Hartree): -471.288573
Heat capacity at 298.15 K (cal/mol K): 30.934
Atomization energy at 0 K (kcal/mol): -1559.2105178581
Atomization energy at 298.15 K (kcal/mol): -1568.081612591
Atomization enthalpy at 298.15 K (kcal/mol): -1576.971532594
Atomization free energy at 298.15 K (kcal/mol): -1450.211577049