Molecule SMILES: CC(O)CC1=CNC=C1
Rotational constants A, B, C (GHz): 4.2016, 0.89736, 0.77322
Dipole moment mu (Debye): 2.0634
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1489.6945
Zero-point vibrational energy (Hartree): 0.171425
Internal energy at 0 K (Hartree): -403.186967
Internal energy at 298.15 K (Hartree): -403.177746
Enthalpy at 298.15 K (Hartree): -403.176802
Free energy at 298.15 K (Hartree): -403.221495
Heat capacity at 298.15 K (cal/mol K): 34.819
Atomization energy at 0 K (kcal/mol): -1950.37327308
Atomization energy at 298.15 K (kcal/mol): -1962.362460034
Atomization enthalpy at 298.15 K (kcal/mol): -1973.624364057
Atomization free energy at 298.15 K (kcal/mol): -1815.79141785