Molecule SMILES: c1cn(cc1O)C(=O)N
Rotational constants A, B, C (GHz): 4.29914, 1.0841, 0.87106
Dipole moment mu (Debye): 4.311
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1240.9865
Zero-point vibrational energy (Hartree): 0.113626
Internal energy at 0 K (Hartree): -454.009747
Internal energy at 298.15 K (Hartree): -454.001576
Enthalpy at 298.15 K (Hartree): -454.000631
Free energy at 298.15 K (Hartree): -454.04255
Heat capacity at 298.15 K (cal/mol K): 30.947
Atomization energy at 0 K (kcal/mol): -1554.571343821
Atomization energy at 298.15 K (kcal/mol): -1562.775396487
Atomization enthalpy at 298.15 K (kcal/mol): -1571.071692976
Atomization free energy at 298.15 K (kcal/mol): -1451.770309405