Molecule SMILES: c1c(noc(=O)n1)CO
Rotational constants A, B, C (GHz): 5.01381, 1.0469, 0.87076
Dipole moment mu (Debye): 6.9887
Isotropic polarizability alpha (Bohr^3): 64.35
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.1071
HOMO-LUMO gap (Hartree): 0.1666
Electronic spatial extent r2 (Bohr^2): 1220.5414
Zero-point vibrational energy (Hartree): 0.087729
Internal energy at 0 K (Hartree): -489.859244
Internal energy at 298.15 K (Hartree): -489.851262
Enthalpy at 298.15 K (Hartree): -489.850317
Free energy at 298.15 K (Hartree): -489.89298
Heat capacity at 298.15 K (cal/mol K): 27.852
Atomization energy at 0 K (kcal/mol): -1323.796123945
Atomization energy at 298.15 K (kcal/mol): -1330.341042815
Atomization enthalpy at 298.15 K (kcal/mol): -1337.451347294
Atomization free energy at 298.15 K (kcal/mol): -1234.695493526