Molecule SMILES: CC(O)C1=CNC=C1
Rotational constants A, B, C (GHz): 4.42107, 1.4965, 1.16321
Dipole moment mu (Debye): 2.5887
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1014.9989
Zero-point vibrational energy (Hartree): 0.143287
Internal energy at 0 K (Hartree): -363.897813
Internal energy at 298.15 K (Hartree): -363.889967
Enthalpy at 298.15 K (Hartree): -363.889022
Free energy at 298.15 K (Hartree): -363.930156
Heat capacity at 298.15 K (cal/mol K): 29.816
Atomization energy at 0 K (kcal/mol): -1673.117206556
Atomization energy at 298.15 K (kcal/mol): -1683.302932644
Atomization enthalpy at 298.15 K (kcal/mol): -1692.785848652
Atomization free energy at 298.15 K (kcal/mol): -1559.662324338