Molecule SMILES: CC(CO)N1C=CN=C1
Rotational constants A, B, C (GHz): 3.81085, 0.9577, 0.9129
Dipole moment mu (Debye): 3.662
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1337.6739
Zero-point vibrational energy (Hartree): 0.160246
Internal energy at 0 K (Hartree): -419.237268
Internal energy at 298.15 K (Hartree): -419.228207
Enthalpy at 298.15 K (Hartree): -419.227263
Free energy at 298.15 K (Hartree): -419.271934
Heat capacity at 298.15 K (cal/mol K): 32.873
Atomization energy at 0 K (kcal/mol): -1833.333431945
Atomization energy at 298.15 K (kcal/mol): -1844.533840086
Atomization enthalpy at 298.15 K (kcal/mol): -1855.202748104
Atomization free energy at 298.15 K (kcal/mol): -1705.215546924