Molecule SMILES: CCN=c1n(cco1)C
Rotational constants A, B, C (GHz): 2.9572, 1.21216, 0.92932
Dipole moment mu (Debye): 2.9767
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.1823
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1307.7417
Zero-point vibrational energy (Hartree): 0.158631
Internal energy at 0 K (Hartree): -419.226712
Internal energy at 298.15 K (Hartree): -419.217096
Enthalpy at 298.15 K (Hartree): -419.216151
Free energy at 298.15 K (Hartree): -419.263153
Heat capacity at 298.15 K (cal/mol K): 33.589
Atomization energy at 0 K (kcal/mol): -1826.7094469411
Atomization energy at 298.15 K (kcal/mol): -1837.561587587
Atomization enthalpy at 298.15 K (kcal/mol): -1848.229868096
Atomization free energy at 298.15 K (kcal/mol): -1699.705390395