Molecule SMILES: c1c(nno1)C=O
Rotational constants A, B, C (GHz): 8.43982, 2.04886, 1.64864
Dipole moment mu (Debye): 4.161
Isotropic polarizability alpha (Bohr^3): 47.99
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0741
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 657.5025
Zero-point vibrational energy (Hartree): 0.05408
Internal energy at 0 K (Hartree): -375.351387
Internal energy at 298.15 K (Hartree): -375.345698
Enthalpy at 298.15 K (Hartree): -375.344753
Free energy at 298.15 K (Hartree): -375.381075
Heat capacity at 298.15 K (cal/mol K): 19.226
Atomization energy at 0 K (kcal/mol): -949.825860305
Atomization energy at 298.15 K (kcal/mol): -954.2548188271
Atomization enthalpy at 298.15 K (kcal/mol): -958.994394304
Atomization free energy at 298.15 K (kcal/mol): -890.0662957081