Molecule SMILES: CCCC1(CN1C)C#C
Rotational constants A, B, C (GHz): 1.86459, 1.28644, 0.89392
Dipole moment mu (Debye): 1.4805
Isotropic polarizability alpha (Bohr^3): 89.9
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1425.5541
Zero-point vibrational energy (Hartree): 0.191132
Internal energy at 0 K (Hartree): -367.151149
Internal energy at 298.15 K (Hartree): -367.140609
Enthalpy at 298.15 K (Hartree): -367.139665
Free energy at 298.15 K (Hartree): -367.186586
Heat capacity at 298.15 K (cal/mol K): 39.033
Atomization energy at 0 K (kcal/mol): -2064.230388567
Atomization energy at 298.15 K (kcal/mol): -2077.1696241471
Atomization enthalpy at 298.15 K (kcal/mol): -2089.61752018
Atomization free energy at 298.15 K (kcal/mol): -1917.104000918