Molecule SMILES: CC1=CC(O)CN1C=O
Rotational constants A, B, C (GHz): 2.95993, 1.23887, 0.96343
Dipole moment mu (Debye): 1.5941
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1223.3263
Zero-point vibrational energy (Hartree): 0.147478
Internal energy at 0 K (Hartree): -439.124558
Internal energy at 298.15 K (Hartree): -439.115647
Enthalpy at 298.15 K (Hartree): -439.114703
Free energy at 298.15 K (Hartree): -439.158346
Heat capacity at 298.15 K (cal/mol K): 32.829
Atomization energy at 0 K (kcal/mol): -1774.8778310501
Atomization energy at 298.15 K (kcal/mol): -1785.2838127971
Atomization enthalpy at 298.15 K (kcal/mol): -1795.3597248101
Atomization free energy at 298.15 K (kcal/mol): -1652.94655726