Molecule SMILES: CC(C)CC(C#C)C#N
Rotational constants A, B, C (GHz): 2.2589, 0.98551, 0.8165
Dipole moment mu (Debye): 3.6916
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1505.5893
Zero-point vibrational energy (Hartree): 0.168108
Internal energy at 0 K (Hartree): -365.99911
Internal energy at 298.15 K (Hartree): -365.988564
Enthalpy at 298.15 K (Hartree): -365.98762
Free energy at 298.15 K (Hartree): -366.03516
Heat capacity at 298.15 K (cal/mol K): 37.979
Atomization energy at 0 K (kcal/mol): -1969.16716763
Atomization energy at 298.15 K (kcal/mol): -1980.3255326681
Atomization enthalpy at 298.15 K (kcal/mol): -1991.587436691
Atomization free energy at 298.15 K (kcal/mol): -1835.7964047701