Molecule SMILES: CC(O)C1=C(N)C=CN1
Rotational constants A, B, C (GHz): 2.46463, 1.4723, 0.96726
Dipole moment mu (Debye): 0.8216
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.1772
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1215.5538
Zero-point vibrational energy (Hartree): 0.160168
Internal energy at 0 K (Hartree): -419.235889
Internal energy at 298.15 K (Hartree): -419.226566
Enthalpy at 298.15 K (Hartree): -419.225622
Free energy at 298.15 K (Hartree): -419.270038
Heat capacity at 298.15 K (cal/mol K): 35.484
Atomization energy at 0 K (kcal/mol): -1832.468097034
Atomization energy at 298.15 K (kcal/mol): -1843.5040978171
Atomization enthalpy at 298.15 K (kcal/mol): -1854.173005835
Atomization free energy at 298.15 K (kcal/mol): -1704.0257898601