Molecule SMILES: OC(C=O)C#N
Rotational constants A, B, C (GHz): 7.04619, 2.65258, 2.11311
Dipole moment mu (Debye): 2.9799
Isotropic polarizability alpha (Bohr^3): 40.49
HOMO energy (Hartree): -0.3073
LUMO energy (Hartree): -0.0733
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 547.2998
Zero-point vibrational energy (Hartree): 0.059833
Internal energy at 0 K (Hartree): -321.233569
Internal energy at 298.15 K (Hartree): -321.227582
Enthalpy at 298.15 K (Hartree): -321.226638
Free energy at 298.15 K (Hartree): -321.263248
Heat capacity at 298.15 K (cal/mol K): 19.861
Atomization energy at 0 K (kcal/mol): -928.346227235
Atomization energy at 298.15 K (kcal/mol): -932.588188075
Atomization enthalpy at 298.15 K (kcal/mol): -937.32901857
Atomization free energy at 298.15 K (kcal/mol): -871.330759495