Molecule SMILES: C#CC1CC1C#CC#N
Rotational constants A, B, C (GHz): 3.00061, 0.89214, 0.72284
Dipole moment mu (Debye): 5.459
Isotropic polarizability alpha (Bohr^3): 87.88
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1481.878
Zero-point vibrational energy (Hartree): 0.099649
Internal energy at 0 K (Hartree): -362.353464
Internal energy at 298.15 K (Hartree): -362.344839
Enthalpy at 298.15 K (Hartree): -362.343895
Free energy at 298.15 K (Hartree): -362.387518
Heat capacity at 298.15 K (cal/mol K): 31.123
Atomization energy at 0 K (kcal/mol): -1565.046351558
Atomization energy at 298.15 K (kcal/mol): -1572.0788449211
Atomization enthalpy at 298.15 K (kcal/mol): -1579.782772914
Atomization free energy at 298.15 K (kcal/mol): -1470.5359660501