Molecule SMILES: OC1CCC(C=C1)C#C
Rotational constants A, B, C (GHz): 4.34892, 0.9577, 0.83313
Dipole moment mu (Debye): 1.2282
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1369.7108
Zero-point vibrational energy (Hartree): 0.159342
Internal energy at 0 K (Hartree): -385.868495
Internal energy at 298.15 K (Hartree): -385.859789
Enthalpy at 298.15 K (Hartree): -385.858844
Free energy at 298.15 K (Hartree): -385.901747
Heat capacity at 298.15 K (cal/mol K): 33.852
Atomization energy at 0 K (kcal/mol): -1899.47601809
Atomization energy at 298.15 K (kcal/mol): -1910.900446944
Atomization enthalpy at 298.15 K (kcal/mol): -1921.568727453
Atomization free energy at 298.15 K (kcal/mol): -1771.0870491811