Molecule SMILES: C1C(=CC(=O)O1)N
Rotational constants A, B, C (GHz): 6.8213, 2.12796, 1.63992
Dipole moment mu (Debye): 6.8715
Isotropic polarizability alpha (Bohr^3): 54.55
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 698.584
Zero-point vibrational energy (Hartree): 0.091567
Internal energy at 0 K (Hartree): -360.567154
Internal energy at 298.15 K (Hartree): -360.561074
Enthalpy at 298.15 K (Hartree): -360.56013
Free energy at 298.15 K (Hartree): -360.596845
Heat capacity at 298.15 K (cal/mol K): 22.7
Atomization energy at 0 K (kcal/mol): -1233.483146138
Atomization energy at 298.15 K (kcal/mol): -1240.333034382
Atomization enthalpy at 298.15 K (kcal/mol): -1246.852225383
Atomization free energy at 298.15 K (kcal/mol): -1153.977128329