Molecule SMILES: CC1C(O)C(N)=CC1=O
Rotational constants A, B, C (GHz): 2.3932, 1.55673, 1.02489
Dipole moment mu (Debye): 4.618
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1149.8769
Zero-point vibrational energy (Hartree): 0.148186
Internal energy at 0 K (Hartree): -439.132699
Internal energy at 298.15 K (Hartree): -439.123834
Enthalpy at 298.15 K (Hartree): -439.122889
Free energy at 298.15 K (Hartree): -439.166177
Heat capacity at 298.15 K (cal/mol K): 33.95
Atomization energy at 0 K (kcal/mol): -1779.986381819
Atomization energy at 298.15 K (kcal/mol): -1790.42122898
Atomization enthalpy at 298.15 K (kcal/mol): -1800.496513484
Atomization free energy at 298.15 K (kcal/mol): -1657.860580239