Molecule SMILES: CCCC1COC1C#C
Rotational constants A, B, C (GHz): 2.43151, 0.99462, 0.76598
Dipole moment mu (Debye): 2.0251
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1544.7854
Zero-point vibrational energy (Hartree): 0.180465
Internal energy at 0 K (Hartree): -387.039032
Internal energy at 298.15 K (Hartree): -387.02896
Enthalpy at 298.15 K (Hartree): -387.028016
Free energy at 298.15 K (Hartree): -387.075624
Heat capacity at 298.15 K (cal/mol K): 36.099
Atomization energy at 0 K (kcal/mol): -2006.1469005091
Atomization energy at 298.15 K (kcal/mol): -2018.4912575571
Atomization enthalpy at 298.15 K (kcal/mol): -2030.346157585
Atomization free energy at 298.15 K (kcal/mol): -1866.4828498881