Molecule SMILES: c1nc(=O)onn1
Rotational constants A, B, C (GHz): 6.30167, 3.0235, 2.04319
Dipole moment mu (Debye): 3.1252
Isotropic polarizability alpha (Bohr^3): 43.15
HOMO energy (Hartree): -0.2947
LUMO energy (Hartree): -0.1404
HOMO-LUMO gap (Hartree): 0.1543
Electronic spatial extent r2 (Bohr^2): 541.8821
Zero-point vibrational energy (Hartree): 0.042699
Internal energy at 0 K (Hartree): -391.391111
Internal energy at 298.15 K (Hartree): -391.385777
Enthalpy at 298.15 K (Hartree): -391.384833
Free energy at 298.15 K (Hartree): -391.421267
Heat capacity at 298.15 K (cal/mol K): 17.906
Atomization energy at 0 K (kcal/mol): -826.148856477
Atomization energy at 298.15 K (kcal/mol): -829.911400441
Atomization enthalpy at 298.15 K (kcal/mol): -834.058607422
Atomization free energy at 298.15 K (kcal/mol): -773.060340059