Molecule SMILES: CC1OC(=N)CC(=N)O1
Rotational constants A, B, C (GHz): 1.93274, 1.91646, 1.02725
Dipole moment mu (Debye): 3.8813
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1143.4336
Zero-point vibrational energy (Hartree): 0.136468
Internal energy at 0 K (Hartree): -455.180326
Internal energy at 298.15 K (Hartree): -455.172159
Enthalpy at 298.15 K (Hartree): -455.171215
Free energy at 298.15 K (Hartree): -455.213243
Heat capacity at 298.15 K (cal/mol K): 30.817
Atomization energy at 0 K (kcal/mol): -1661.268581618
Atomization energy at 298.15 K (kcal/mol): -1671.2522498081
Atomization enthalpy at 298.15 K (kcal/mol): -1680.7351658161
Atomization free energy at 298.15 K (kcal/mol): -1545.168121456