Molecule SMILES: C1CC1NC2=NCCO2
Rotational constants A, B, C (GHz): 4.92517, 0.92431, 0.81835
Dipole moment mu (Debye): 1.3423
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1427.5837
Zero-point vibrational energy (Hartree): 0.161118
Internal energy at 0 K (Hartree): -419.210684
Internal energy at 298.15 K (Hartree): -419.202112
Enthalpy at 298.15 K (Hartree): -419.201168
Free energy at 298.15 K (Hartree): -419.245125
Heat capacity at 298.15 K (cal/mol K): 31.158
Atomization energy at 0 K (kcal/mol): -1816.651732689
Atomization energy at 298.15 K (kcal/mol): -1828.158992731
Atomization enthalpy at 298.15 K (kcal/mol): -1838.827900749
Atomization free energy at 298.15 K (kcal/mol): -1688.392658143