Molecule SMILES: c1cc(oc1C(=O)N)N
Rotational constants A, B, C (GHz): 3.97995, 1.13223, 0.88247
Dipole moment mu (Debye): 5.1739
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.1846
Electronic spatial extent r2 (Bohr^2): 1234.9108
Zero-point vibrational energy (Hartree): 0.113578
Internal energy at 0 K (Hartree): -454.012265
Internal energy at 298.15 K (Hartree): -454.003863
Enthalpy at 298.15 K (Hartree): -454.002918
Free energy at 298.15 K (Hartree): -454.045267
Heat capacity at 298.15 K (cal/mol K): 31.393
Atomization energy at 0 K (kcal/mol): -1556.1514114831
Atomization energy at 298.15 K (kcal/mol): -1564.2105095701
Atomization enthalpy at 298.15 K (kcal/mol): -1572.506806059
Atomization free energy at 298.15 K (kcal/mol): -1453.4752513581