Molecule SMILES: CC1COC(=N)N1C=N
Rotational constants A, B, C (GHz): 2.19288, 1.73499, 1.0958
Dipole moment mu (Debye): 2.0534
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1119.7215
Zero-point vibrational energy (Hartree): 0.149417
Internal energy at 0 K (Hartree): -435.301918
Internal energy at 298.15 K (Hartree): -435.293382
Enthalpy at 298.15 K (Hartree): -435.292437
Free energy at 298.15 K (Hartree): -435.33527
Heat capacity at 298.15 K (cal/mol K): 31.534
Atomization energy at 0 K (kcal/mol): -1725.297717451
Atomization energy at 298.15 K (kcal/mol): -1735.938387564
Atomization enthalpy at 298.15 K (kcal/mol): -1746.013672068
Atomization free energy at 298.15 K (kcal/mol): -1602.732659571