Molecule SMILES: OC1CCCC=C1C#C
Rotational constants A, B, C (GHz): 2.72255, 1.36192, 0.95645
Dipole moment mu (Debye): 1.4768
Isotropic polarizability alpha (Bohr^3): 87.02
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1231.5699
Zero-point vibrational energy (Hartree): 0.159449
Internal energy at 0 K (Hartree): -385.880077
Internal energy at 298.15 K (Hartree): -385.871394
Enthalpy at 298.15 K (Hartree): -385.870449
Free energy at 298.15 K (Hartree): -385.91314
Heat capacity at 298.15 K (cal/mol K): 33.826
Atomization energy at 0 K (kcal/mol): -1906.7438273281
Atomization energy at 298.15 K (kcal/mol): -1918.182688889
Atomization enthalpy at 298.15 K (kcal/mol): -1928.850969398
Atomization free energy at 298.15 K (kcal/mol): -1778.2362592181