Molecule SMILES: CC(CCCC#N)C#C
Rotational constants A, B, C (GHz): 4.90936, 0.56817, 0.52474
Dipole moment mu (Debye): 3.5394
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 2024.6716
Zero-point vibrational energy (Hartree): 0.168631
Internal energy at 0 K (Hartree): -366.004451
Internal energy at 298.15 K (Hartree): -365.993895
Enthalpy at 298.15 K (Hartree): -365.992951
Free energy at 298.15 K (Hartree): -366.041011
Heat capacity at 298.15 K (cal/mol K): 37.378
Atomization energy at 0 K (kcal/mol): -1972.5186931991
Atomization energy at 298.15 K (kcal/mol): -1983.6707831471
Atomization enthalpy at 298.15 K (kcal/mol): -1994.93268717
Atomization free energy at 298.15 K (kcal/mol): -1839.4679599291