Molecule SMILES: CC(O)C1=CNC=C1O
Rotational constants A, B, C (GHz): 2.50553, 1.44449, 0.94435
Dipole moment mu (Debye): 1.8943
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1209.5623
Zero-point vibrational energy (Hartree): 0.147412
Internal energy at 0 K (Hartree): -439.11021
Internal energy at 298.15 K (Hartree): -439.101009
Enthalpy at 298.15 K (Hartree): -439.100064
Free energy at 298.15 K (Hartree): -439.144295
Heat capacity at 298.15 K (cal/mol K): 34.724
Atomization energy at 0 K (kcal/mol): -1765.874331918
Atomization energy at 298.15 K (kcal/mol): -1776.098336055
Atomization enthalpy at 298.15 K (kcal/mol): -1786.173620559
Atomization free energy at 298.15 K (kcal/mol): -1644.129428301