Molecule SMILES: c1cc(oc1)NC(=O)N
Rotational constants A, B, C (GHz): 4.90124, 0.9744, 0.92514
Dipole moment mu (Debye): 3.575
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1259.4104
Zero-point vibrational energy (Hartree): 0.113677
Internal energy at 0 K (Hartree): -454.006229
Internal energy at 298.15 K (Hartree): -453.997982
Enthalpy at 298.15 K (Hartree): -453.997038
Free energy at 298.15 K (Hartree): -454.040458
Heat capacity at 298.15 K (cal/mol K): 30.047
Atomization energy at 0 K (kcal/mol): -1552.363767159
Atomization energy at 298.15 K (kcal/mol): -1560.520129141
Atomization enthalpy at 298.15 K (kcal/mol): -1568.817053139
Atomization free energy at 298.15 K (kcal/mol): -1450.457560577