Molecule SMILES: c1cc(=O)onc1N
Rotational constants A, B, C (GHz): 5.66415, 1.63415, 1.27028
Dipole moment mu (Debye): 6.1574
Isotropic polarizability alpha (Bohr^3): 60.44
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.079
HOMO-LUMO gap (Hartree): 0.1625
Electronic spatial extent r2 (Bohr^2): 869.4695
Zero-point vibrational energy (Hartree): 0.084663
Internal energy at 0 K (Hartree): -414.665735
Internal energy at 298.15 K (Hartree): -414.659191
Enthalpy at 298.15 K (Hartree): -414.658246
Free energy at 298.15 K (Hartree): -414.696384
Heat capacity at 298.15 K (cal/mol K): 24.704
Atomization energy at 0 K (kcal/mol): -1242.891388575
Atomization energy at 298.15 K (kcal/mol): -1249.450112643
Atomization enthalpy at 298.15 K (kcal/mol): -1255.968048626
Atomization free energy at 298.15 K (kcal/mol): -1161.23677995