Molecule SMILES: CCCN1N=COC1=N
Rotational constants A, B, C (GHz): 3.36093, 1.05466, 0.86025
Dipole moment mu (Debye): 1.396
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1362.545
Zero-point vibrational energy (Hartree): 0.148017
Internal energy at 0 K (Hartree): -435.280522
Internal energy at 298.15 K (Hartree): -435.271612
Enthalpy at 298.15 K (Hartree): -435.270667
Free energy at 298.15 K (Hartree): -435.315841
Heat capacity at 298.15 K (cal/mol K): 31.785
Atomization energy at 0 K (kcal/mol): -1711.871534887
Atomization energy at 298.15 K (kcal/mol): -1722.277516634
Atomization enthalpy at 298.15 K (kcal/mol): -1732.352801138
Atomization free energy at 298.15 K (kcal/mol): -1590.54078721