Molecule SMILES: COCC#N
Rotational constants A, B, C (GHz): 29.69812, 2.46416, 2.34273
Dipole moment mu (Debye): 4.5445
Isotropic polarizability alpha (Bohr^3): 40.22
HOMO energy (Hartree): -0.2859
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 509.5881
Zero-point vibrational energy (Hartree): 0.078474
Internal energy at 0 K (Hartree): -247.198
Internal energy at 298.15 K (Hartree): -247.192237
Enthalpy at 298.15 K (Hartree): -247.191293
Free energy at 298.15 K (Hartree): -247.226866
Heat capacity at 298.15 K (cal/mol K): 18.14
Atomization energy at 0 K (kcal/mol): -946.207643411
Atomization energy at 298.15 K (kcal/mol): -951.478719011
Atomization enthalpy at 298.15 K (kcal/mol): -956.81317302
Atomization free energy at 298.15 K (kcal/mol): -884.694191159