Molecule SMILES: CCC(CCC#C)C#N
Rotational constants A, B, C (GHz): 3.20816, 0.74697, 0.63371
Dipole moment mu (Debye): 3.6707
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1767.2556
Zero-point vibrational energy (Hartree): 0.168648
Internal energy at 0 K (Hartree): -366.00599
Internal energy at 298.15 K (Hartree): -365.995436
Enthalpy at 298.15 K (Hartree): -365.994492
Free energy at 298.15 K (Hartree): -366.042287
Heat capacity at 298.15 K (cal/mol K): 37.397
Atomization energy at 0 K (kcal/mol): -1973.4844295501
Atomization energy at 298.15 K (kcal/mol): -1984.6377745161
Atomization enthalpy at 298.15 K (kcal/mol): -1995.899678539
Atomization free energy at 298.15 K (kcal/mol): -1840.2686614131