Molecule SMILES: OC1CCC=C1C#C
Rotational constants A, B, C (GHz): 3.51403, 1.6884, 1.25678
Dipole moment mu (Debye): 1.8618
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 966.1721
Zero-point vibrational energy (Hartree): 0.130043
Internal energy at 0 K (Hartree): -346.586137
Internal energy at 298.15 K (Hartree): -346.578259
Enthalpy at 298.15 K (Hartree): -346.577315
Free energy at 298.15 K (Hartree): -346.618375
Heat capacity at 298.15 K (cal/mol K): 29.54
Atomization energy at 0 K (kcal/mol): -1626.48450273
Atomization energy at 298.15 K (kcal/mol): -1635.762223295
Atomization enthalpy at 298.15 K (kcal/mol): -1644.652770807
Atomization free energy at 298.15 K (kcal/mol): -1519.9573198721