Molecule SMILES: C(C#N)C(CC#N)O
Rotational constants A, B, C (GHz): 6.84158, 0.91971, 0.857
Dipole moment mu (Debye): 4.9218
Isotropic polarizability alpha (Bohr^3): 62.83
HOMO energy (Hartree): -0.3101
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1246.1029
Zero-point vibrational energy (Hartree): 0.105973
Internal energy at 0 K (Hartree): -378.744404
Internal energy at 298.15 K (Hartree): -378.735836
Enthalpy at 298.15 K (Hartree): -378.734892
Free energy at 298.15 K (Hartree): -378.778189
Heat capacity at 298.15 K (cal/mol K): 29.289
Atomization energy at 0 K (kcal/mol): -1428.590126945
Atomization energy at 298.15 K (kcal/mol): -1435.6565057941
Atomization enthalpy at 298.15 K (kcal/mol): -1443.361061296
Atomization free energy at 298.15 K (kcal/mol): -1335.7884484441