Molecule SMILES: CC(O)CC1=CN=CN1
Rotational constants A, B, C (GHz): 4.41485, 0.94274, 0.80851
Dipole moment mu (Debye): 4.9335
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1415.5695
Zero-point vibrational energy (Hartree): 0.160691
Internal energy at 0 K (Hartree): -419.253456
Internal energy at 298.15 K (Hartree): -419.244675
Enthalpy at 298.15 K (Hartree): -419.243731
Free energy at 298.15 K (Hartree): -419.287204
Heat capacity at 298.15 K (cal/mol K): 32.919
Atomization energy at 0 K (kcal/mol): -1843.4915476371
Atomization energy at 298.15 K (kcal/mol): -1854.8676582981
Atomization enthalpy at 298.15 K (kcal/mol): -1865.536566316
Atomization free energy at 298.15 K (kcal/mol): -1714.7976093541