Molecule SMILES: c1c(c(co1)N)C(=O)N
Rotational constants A, B, C (GHz): 2.74872, 1.51813, 0.98766
Dipole moment mu (Debye): 1.8887
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 1116.4003
Zero-point vibrational energy (Hartree): 0.114325
Internal energy at 0 K (Hartree): -454.004055
Internal energy at 298.15 K (Hartree): -453.996001
Enthalpy at 298.15 K (Hartree): -453.995057
Free energy at 298.15 K (Hartree): -454.036636
Heat capacity at 298.15 K (cal/mol K): 30.905
Atomization energy at 0 K (kcal/mol): -1550.999562593
Atomization energy at 298.15 K (kcal/mol): -1559.277033812
Atomization enthalpy at 298.15 K (kcal/mol): -1567.57395781
Atomization free energy at 298.15 K (kcal/mol): -1448.059221179