Molecule SMILES: c1nc(no1)C=O
Rotational constants A, B, C (GHz): 8.87817, 2.09426, 1.69454
Dipole moment mu (Debye): 3.5241
Isotropic polarizability alpha (Bohr^3): 45.5
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): -0.0904
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 644.7354
Zero-point vibrational energy (Hartree): 0.05559
Internal energy at 0 K (Hartree): -375.368783
Internal energy at 298.15 K (Hartree): -375.363411
Enthalpy at 298.15 K (Hartree): -375.362467
Free energy at 298.15 K (Hartree): -375.398327
Heat capacity at 298.15 K (cal/mol K): 17.984
Atomization energy at 0 K (kcal/mol): -960.742006869
Atomization energy at 298.15 K (kcal/mol): -965.369885744
Atomization enthalpy at 298.15 K (kcal/mol): -970.11008873
Atomization free energy at 298.15 K (kcal/mol): -900.892080976