Molecule SMILES: CC1CC1C#C
Rotational constants A, B, C (GHz): 6.06795, 2.83481, 2.21906
Dipole moment mu (Debye): 0.8753
Isotropic polarizability alpha (Bohr^3): 59.69
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 602.7793
Zero-point vibrational energy (Hartree): 0.118547
Internal energy at 0 K (Hartree): -233.255379
Internal energy at 298.15 K (Hartree): -233.248816
Enthalpy at 298.15 K (Hartree): -233.247872
Free energy at 298.15 K (Hartree): -233.285091
Heat capacity at 298.15 K (cal/mol K): 24.264
Atomization energy at 0 K (kcal/mol): -1363.302835567
Atomization energy at 298.15 K (kcal/mol): -1371.62799747
Atomization enthalpy at 298.15 K (kcal/mol): -1379.33380799
Atomization free energy at 298.15 K (kcal/mol): -1273.700825457