Molecule SMILES: CCCC1CN1CC#C
Rotational constants A, B, C (GHz): 2.31268, 0.97967, 0.78843
Dipole moment mu (Debye): 1.0333
Isotropic polarizability alpha (Bohr^3): 88.17
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1558.7194
Zero-point vibrational energy (Hartree): 0.191897
Internal energy at 0 K (Hartree): -367.146625
Internal energy at 298.15 K (Hartree): -367.136196
Enthalpy at 298.15 K (Hartree): -367.135252
Free energy at 298.15 K (Hartree): -367.182744
Heat capacity at 298.15 K (cal/mol K): 37.958
Atomization energy at 0 K (kcal/mol): -2061.391537851
Atomization energy at 298.15 K (kcal/mol): -2074.4004269301
Atomization enthalpy at 298.15 K (kcal/mol): -2086.848322963
Atomization free energy at 298.15 K (kcal/mol): -1914.6931113401