Molecule SMILES: CC(O)CN1C=CN=C1
Rotational constants A, B, C (GHz): 4.20296, 0.9587, 0.84881
Dipole moment mu (Debye): 5.2192
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1384.8896
Zero-point vibrational energy (Hartree): 0.160028
Internal energy at 0 K (Hartree): -419.240623
Internal energy at 298.15 K (Hartree): -419.231651
Enthalpy at 298.15 K (Hartree): -419.230706
Free energy at 298.15 K (Hartree): -419.275807
Heat capacity at 298.15 K (cal/mol K): 32.846
Atomization energy at 0 K (kcal/mol): -1835.4387246401
Atomization energy at 298.15 K (kcal/mol): -1846.6949810821
Atomization enthalpy at 298.15 K (kcal/mol): -1857.363261591
Atomization free energy at 298.15 K (kcal/mol): -1707.645889281