Molecule SMILES: CCN=C1NCC(=O)N1
Rotational constants A, B, C (GHz): 3.65716, 0.96327, 0.80979
Dipole moment mu (Debye): 1.2987
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1426.7178
Zero-point vibrational energy (Hartree): 0.148736
Internal energy at 0 K (Hartree): -435.324789
Internal energy at 298.15 K (Hartree): -435.315883
Enthalpy at 298.15 K (Hartree): -435.314939
Free energy at 298.15 K (Hartree): -435.359523
Heat capacity at 298.15 K (cal/mol K): 32.447
Atomization energy at 0 K (kcal/mol): -1739.64947579
Atomization energy at 298.15 K (kcal/mol): -1750.057967573
Atomization enthalpy at 298.15 K (kcal/mol): -1760.133879586
Atomization free energy at 298.15 K (kcal/mol): -1617.951635348