Molecule SMILES: c1c(c[nH]c1CO)N
Rotational constants A, B, C (GHz): 6.17214, 1.19493, 1.04554
Dipole moment mu (Debye): 1.8898
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.1758
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1098.866
Zero-point vibrational energy (Hartree): 0.132119
Internal energy at 0 K (Hartree): -379.944455
Internal energy at 298.15 K (Hartree): -379.936353
Enthalpy at 298.15 K (Hartree): -379.935409
Free energy at 298.15 K (Hartree): -379.977075
Heat capacity at 298.15 K (cal/mol K): 30.045
Atomization energy at 0 K (kcal/mol): -1553.78130999
Atomization energy at 298.15 K (kcal/mol): -1562.917213521
Atomization enthalpy at 298.15 K (kcal/mol): -1571.807761033
Atomization free energy at 298.15 K (kcal/mol): -1446.877621732