Molecule SMILES: c1c(n[nH]n1)CO
Rotational constants A, B, C (GHz): 7.69349, 1.97775, 1.60752
Dipole moment mu (Debye): 1.6896
Isotropic polarizability alpha (Bohr^3): 51.18
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 712.6826
Zero-point vibrational energy (Hartree): 0.09239
Internal energy at 0 K (Hartree): -356.688211
Internal energy at 298.15 K (Hartree): -356.681916
Enthalpy at 298.15 K (Hartree): -356.680972
Free energy at 298.15 K (Hartree): -356.719275
Heat capacity at 298.15 K (cal/mol K): 21.63
Atomization energy at 0 K (kcal/mol): -1148.572393312
Atomization energy at 298.15 K (kcal/mol): -1155.286739612
Atomization enthalpy at 298.15 K (kcal/mol): -1161.805930613
Atomization free energy at 298.15 K (kcal/mol): -1069.567755194