Molecule SMILES: O=C(C#N)C#CC1CN1
Rotational constants A, B, C (GHz): 3.62241, 0.74524, 0.64648
Dipole moment mu (Debye): 4.3121
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.1105
HOMO-LUMO gap (Hartree): 0.1665
Electronic spatial extent r2 (Bohr^2): 1627.5846
Zero-point vibrational energy (Hartree): 0.088419
Internal energy at 0 K (Hartree): -415.559337
Internal energy at 298.15 K (Hartree): -415.55069
Enthalpy at 298.15 K (Hartree): -415.549746
Free energy at 298.15 K (Hartree): -415.594531
Heat capacity at 298.15 K (cal/mol K): 29.132
Atomization energy at 0 K (kcal/mol): -1408.9534878081
Atomization energy at 298.15 K (kcal/mol): -1415.082368211
Atomization enthalpy at 298.15 K (kcal/mol): -1422.193300199
Atomization free energy at 298.15 K (kcal/mol): -1321.279812855