Molecule SMILES: O=CC#CC1(CN1)C#N
Rotational constants A, B, C (GHz): 3.38126, 0.8158, 0.68949
Dipole moment mu (Debye): 2.519
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2849
LUMO energy (Hartree): -0.0857
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1525.3147
Zero-point vibrational energy (Hartree): 0.087657
Internal energy at 0 K (Hartree): -415.556393
Internal energy at 298.15 K (Hartree): -415.54762
Enthalpy at 298.15 K (Hartree): -415.546675
Free energy at 298.15 K (Hartree): -415.591179
Heat capacity at 298.15 K (cal/mol K): 29.705
Atomization energy at 0 K (kcal/mol): -1407.1061013121
Atomization energy at 298.15 K (kcal/mol): -1413.1559155811
Atomization enthalpy at 298.15 K (kcal/mol): -1420.26622006
Atomization free energy at 298.15 K (kcal/mol): -1319.1764026871