Molecule SMILES: C#CC1C=CCC2CC12
Rotational constants A, B, C (GHz): 3.12174, 1.37696, 1.07956
Dipole moment mu (Debye): 0.9226
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1147.0669
Zero-point vibrational energy (Hartree): 0.160264
Internal energy at 0 K (Hartree): -348.721104
Internal energy at 298.15 K (Hartree): -348.713084
Enthalpy at 298.15 K (Hartree): -348.71214
Free energy at 298.15 K (Hartree): -348.753622
Heat capacity at 298.15 K (cal/mol K): 31.898
Atomization energy at 0 K (kcal/mol): -1943.6626918341
Atomization energy at 298.15 K (kcal/mol): -1955.5182193711
Atomization enthalpy at 298.15 K (kcal/mol): -1966.187127389
Atomization free energy at 298.15 K (kcal/mol): -1815.0691549911