Molecule SMILES: O=C1ON=C(O1)C1CN1
Rotational constants A, B, C (GHz): 4.36159, 1.14164, 0.9675
Dipole moment mu (Debye): 3.2901
Isotropic polarizability alpha (Bohr^3): 61.57
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1142.3975
Zero-point vibrational energy (Hartree): 0.089976
Internal energy at 0 K (Hartree): -489.868284
Internal energy at 298.15 K (Hartree): -489.861233
Enthalpy at 298.15 K (Hartree): -489.860289
Free energy at 298.15 K (Hartree): -489.900496
Heat capacity at 298.15 K (cal/mol K): 25.569
Atomization energy at 0 K (kcal/mol): -1329.4688053051
Atomization energy at 298.15 K (kcal/mol): -1336.5979350541
Atomization enthalpy at 298.15 K (kcal/mol): -1343.7088670421
Atomization free energy at 298.15 K (kcal/mol): -1239.41185117