Molecule SMILES: CC(O)C1=CC(N)=CO1
Rotational constants A, B, C (GHz): 4.16934, 0.92593, 0.89486
Dipole moment mu (Debye): 1.9386
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.1955
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1367.4116
Zero-point vibrational energy (Hartree): 0.14735
Internal energy at 0 K (Hartree): -439.106905
Internal energy at 298.15 K (Hartree): -439.097674
Enthalpy at 298.15 K (Hartree): -439.09673
Free energy at 298.15 K (Hartree): -439.141109
Heat capacity at 298.15 K (cal/mol K): 34.389
Atomization energy at 0 K (kcal/mol): -1763.8004146731
Atomization energy at 298.15 K (kcal/mol): -1774.00559354
Atomization enthalpy at 298.15 K (kcal/mol): -1784.081505553
Atomization free energy at 298.15 K (kcal/mol): -1642.130184627