Molecule SMILES: NC1COC1=N
Rotational constants A, B, C (GHz): 5.33196, 3.90126, 2.45716
Dipole moment mu (Debye): 1.33
Isotropic polarizability alpha (Bohr^3): 47.4
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 518.7658
Zero-point vibrational energy (Hartree): 0.097893
Internal energy at 0 K (Hartree): -302.535621
Internal energy at 298.15 K (Hartree): -302.529817
Enthalpy at 298.15 K (Hartree): -302.528873
Free energy at 298.15 K (Hartree): -302.564883
Heat capacity at 298.15 K (cal/mol K): 20.618
Atomization energy at 0 K (kcal/mol): -1105.273017294
Atomization energy at 298.15 K (kcal/mol): -1112.295470513
Atomization enthalpy at 298.15 K (kcal/mol): -1118.815289023
Atomization free energy at 298.15 K (kcal/mol): -1027.887352396