Molecule SMILES: CC(CO)C1=CNN=C1
Rotational constants A, B, C (GHz): 3.83379, 0.89143, 0.86372
Dipole moment mu (Debye): 1.9317
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1398.8054
Zero-point vibrational energy (Hartree): 0.160417
Internal energy at 0 K (Hartree): -419.224447
Internal energy at 298.15 K (Hartree): -419.215277
Enthalpy at 298.15 K (Hartree): -419.214333
Free energy at 298.15 K (Hartree): -419.259212
Heat capacity at 298.15 K (cal/mol K): 33.312
Atomization energy at 0 K (kcal/mol): -1825.2881390561
Atomization energy at 298.15 K (kcal/mol): -1836.420148716
Atomization enthalpy at 298.15 K (kcal/mol): -1847.089056734
Atomization free energy at 298.15 K (kcal/mol): -1697.232377426