Molecule SMILES: CC1C2CN=C(CO)N12
Rotational constants A, B, C (GHz): 2.85848, 1.31482, 1.15748
Dipole moment mu (Debye): 3.4797
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1143.0075
Zero-point vibrational energy (Hartree): 0.15986
Internal energy at 0 K (Hartree): -419.193668
Internal energy at 298.15 K (Hartree): -419.185089
Enthalpy at 298.15 K (Hartree): -419.184145
Free energy at 298.15 K (Hartree): -419.226862
Heat capacity at 298.15 K (cal/mol K): 32.24
Atomization energy at 0 K (kcal/mol): -1805.9740395451
Atomization energy at 298.15 K (kcal/mol): -1817.4769070241
Atomization enthalpy at 298.15 K (kcal/mol): -1828.145815042
Atomization free energy at 298.15 K (kcal/mol): -1676.932461276