Molecule SMILES: CC#CC1C=CCC1C
Rotational constants A, B, C (GHz): 2.58091, 1.07354, 0.87687
Dipole moment mu (Debye): 0.2424
Isotropic polarizability alpha (Bohr^3): 92.53
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1438.4541
Zero-point vibrational energy (Hartree): 0.181855
Internal energy at 0 K (Hartree): -349.949125
Internal energy at 298.15 K (Hartree): -349.939256
Enthalpy at 298.15 K (Hartree): -349.938311
Free energy at 298.15 K (Hartree): -349.985791
Heat capacity at 298.15 K (cal/mol K): 35.594
Atomization energy at 0 K (kcal/mol): -2086.405301609
Atomization energy at 298.15 K (kcal/mol): -2098.8776704931
Atomization enthalpy at 298.15 K (kcal/mol): -2110.731943012
Atomization free energy at 298.15 K (kcal/mol): -1947.0437103261