Molecule SMILES: OC1CCC(C1)C#C
Rotational constants A, B, C (GHz): 4.43524, 1.32462, 1.16503
Dipole moment mu (Debye): 1.9872
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1055.3283
Zero-point vibrational energy (Hartree): 0.153986
Internal energy at 0 K (Hartree): -347.784456
Internal energy at 298.15 K (Hartree): -347.77631
Enthalpy at 298.15 K (Hartree): -347.775366
Free energy at 298.15 K (Hartree): -347.817215
Heat capacity at 298.15 K (cal/mol K): 30.823
Atomization energy at 0 K (kcal/mol): -1750.588840187
Atomization energy at 298.15 K (kcal/mol): -1761.4754938281
Atomization enthalpy at 298.15 K (kcal/mol): -1771.55203335
Atomization free energy at 298.15 K (kcal/mol): -1631.017627746