Molecule SMILES: OC1CCCC(=C1)C#C
Rotational constants A, B, C (GHz): 2.80795, 1.15394, 0.85794
Dipole moment mu (Debye): 1.5081
Isotropic polarizability alpha (Bohr^3): 87.58
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1337.6791
Zero-point vibrational energy (Hartree): 0.159399
Internal energy at 0 K (Hartree): -385.879201
Internal energy at 298.15 K (Hartree): -385.870448
Enthalpy at 298.15 K (Hartree): -385.869504
Free energy at 298.15 K (Hartree): -385.912423
Heat capacity at 298.15 K (cal/mol K): 33.981
Atomization energy at 0 K (kcal/mol): -1906.1941294441
Atomization energy at 298.15 K (kcal/mol): -1917.589065375
Atomization enthalpy at 298.15 K (kcal/mol): -1928.257973393
Atomization free energy at 298.15 K (kcal/mol): -1777.7863352651