Molecule SMILES: c1cc(oc1N)NC=O
Rotational constants A, B, C (GHz): 5.45771, 0.95693, 0.81552
Dipole moment mu (Debye): 3.9605
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.1781
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1322.3869
Zero-point vibrational energy (Hartree): 0.113412
Internal energy at 0 K (Hartree): -453.993092
Internal energy at 298.15 K (Hartree): -453.984772
Enthalpy at 298.15 K (Hartree): -453.983828
Free energy at 298.15 K (Hartree): -454.026446
Heat capacity at 298.15 K (cal/mol K): 30.358
Atomization energy at 0 K (kcal/mol): -1544.120181426
Atomization energy at 298.15 K (kcal/mol): -1552.2307352511
Atomization enthalpy at 298.15 K (kcal/mol): -1560.527659249
Atomization free energy at 298.15 K (kcal/mol): -1441.664904469