Molecule SMILES: CC1(CC#C)CCC=C1
Rotational constants A, B, C (GHz): 2.93627, 1.14772, 1.05158
Dipole moment mu (Debye): 0.7289
Isotropic polarizability alpha (Bohr^3): 89.41
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1262.1523
Zero-point vibrational energy (Hartree): 0.181421
Internal energy at 0 K (Hartree): -349.94009
Internal energy at 298.15 K (Hartree): -349.930777
Enthalpy at 298.15 K (Hartree): -349.929833
Free energy at 298.15 K (Hartree): -349.974063
Heat capacity at 298.15 K (cal/mol K): 35.923
Atomization energy at 0 K (kcal/mol): -2080.735757794
Atomization energy at 298.15 K (kcal/mol): -2093.5570216821
Atomization enthalpy at 298.15 K (kcal/mol): -2105.41192171
Atomization free energy at 298.15 K (kcal/mol): -1939.6842847741