Molecule SMILES: C(C#N)O
Rotational constants A, B, C (GHz): 35.93172, 4.83443, 4.37827
Dipole moment mu (Debye): 4.6788
Isotropic polarizability alpha (Bohr^3): 28.56
HOMO energy (Hartree): -0.3018
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 280.6659
Zero-point vibrational energy (Hartree): 0.050262
Internal energy at 0 K (Hartree): -207.916786
Internal energy at 298.15 K (Hartree): -207.912215
Enthalpy at 298.15 K (Hartree): -207.911271
Free energy at 298.15 K (Hartree): -207.943384
Heat capacity at 298.15 K (cal/mol K): 13.845
Atomization energy at 0 K (kcal/mol): -673.933998347
Atomization energy at 298.15 K (kcal/mol): -677.286778934
Atomization enthalpy at 298.15 K (kcal/mol): -680.842872437
Atomization free energy at 298.15 K (kcal/mol): -633.49543586