Molecule SMILES: COC1=C(N)OC(=N)O1
Rotational constants A, B, C (GHz): 2.39062, 1.51351, 0.96067
Dipole moment mu (Debye): 3.253
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1178.2826
Zero-point vibrational energy (Hartree): 0.111763
Internal energy at 0 K (Hartree): -491.079988
Internal energy at 298.15 K (Hartree): -491.071265
Enthalpy at 298.15 K (Hartree): -491.070321
Free energy at 298.15 K (Hartree): -491.113849
Heat capacity at 298.15 K (cal/mol K): 31.209
Atomization energy at 0 K (kcal/mol): -1461.9723507271
Atomization energy at 298.15 K (kcal/mol): -1469.829390916
Atomization enthalpy at 298.15 K (kcal/mol): -1478.126314914
Atomization free energy at 298.15 K (kcal/mol): -1359.579197161