Molecule SMILES: c1c(onn1)CO
Rotational constants A, B, C (GHz): 7.91049, 1.94575, 1.59197
Dipole moment mu (Debye): 3.1745
Isotropic polarizability alpha (Bohr^3): 48.47
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 703.8412
Zero-point vibrational energy (Hartree): 0.07826
Internal energy at 0 K (Hartree): -376.540686
Internal energy at 298.15 K (Hartree): -376.53454
Enthalpy at 298.15 K (Hartree): -376.533596
Free energy at 298.15 K (Hartree): -376.571056
Heat capacity at 298.15 K (cal/mol K): 21.361
Atomization energy at 0 K (kcal/mol): -1068.270066582
Atomization energy at 298.15 K (kcal/mol): -1074.189358979
Atomization enthalpy at 298.15 K (kcal/mol): -1080.115553975
Atomization free energy at 298.15 K (kcal/mol): -995.5675013511