Molecule SMILES: N=C1ON=C2OCCN12
Rotational constants A, B, C (GHz): 3.38544, 1.69041, 1.14674
Dipole moment mu (Debye): 4.7739
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 982.1554
Zero-point vibrational energy (Hartree): 0.103487
Internal energy at 0 K (Hartree): -469.988615
Internal energy at 298.15 K (Hartree): -469.981707
Enthalpy at 298.15 K (Hartree): -469.980762
Free energy at 298.15 K (Hartree): -470.020367
Heat capacity at 298.15 K (cal/mol K): 25.566
Atomization energy at 0 K (kcal/mol): -1392.706652289
Atomization energy at 298.15 K (kcal/mol): -1400.814068569
Atomization enthalpy at 298.15 K (kcal/mol): -1408.517369053
Atomization free energy at 298.15 K (kcal/mol): -1295.623479881