Molecule SMILES: CC(O)C1=CNN=C1C
Rotational constants A, B, C (GHz): 2.51077, 1.39318, 0.95233
Dipole moment mu (Debye): 1.5585
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1239.0719
Zero-point vibrational energy (Hartree): 0.159602
Internal energy at 0 K (Hartree): -419.23476
Internal energy at 298.15 K (Hartree): -419.225487
Enthalpy at 298.15 K (Hartree): -419.224543
Free energy at 298.15 K (Hartree): -419.269097
Heat capacity at 298.15 K (cal/mol K): 34.411
Atomization energy at 0 K (kcal/mol): -1831.759639373
Atomization energy at 298.15 K (kcal/mol): -1842.8270156061
Atomization enthalpy at 298.15 K (kcal/mol): -1853.495923624
Atomization free energy at 298.15 K (kcal/mol): -1703.4353038911