Molecule SMILES: c1c(noc1N)CO
Rotational constants A, B, C (GHz): 5.48076, 1.31172, 1.0898
Dipole moment mu (Debye): 2.6936
Isotropic polarizability alpha (Bohr^3): 61.18
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1030.8763
Zero-point vibrational energy (Hartree): 0.107472
Internal energy at 0 K (Hartree): -415.846631
Internal energy at 298.15 K (Hartree): -415.838945
Enthalpy at 298.15 K (Hartree): -415.838001
Free energy at 298.15 K (Hartree): -415.878909
Heat capacity at 298.15 K (cal/mol K): 27.837
Atomization energy at 0 K (kcal/mol): -1356.0626367251
Atomization energy at 298.15 K (kcal/mol): -1363.6818510031
Atomization enthalpy at 298.15 K (kcal/mol): -1371.386406505
Atomization free energy at 298.15 K (kcal/mol): -1262.059278489