Molecule SMILES: COCC#CC1CC1C
Rotational constants A, B, C (GHz): 4.09873, 0.60615, 0.55555
Dipole moment mu (Debye): 0.811
Isotropic polarizability alpha (Bohr^3): 91.86
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 2062.5009
Zero-point vibrational energy (Hartree): 0.180131
Internal energy at 0 K (Hartree): -387.039011
Internal energy at 298.15 K (Hartree): -387.028393
Enthalpy at 298.15 K (Hartree): -387.027449
Free energy at 298.15 K (Hartree): -387.076528
Heat capacity at 298.15 K (cal/mol K): 37.023
Atomization energy at 0 K (kcal/mol): -2006.1337228201
Atomization energy at 298.15 K (kcal/mol): -2018.135459954
Atomization enthalpy at 298.15 K (kcal/mol): -2029.990359982
Atomization free energy at 298.15 K (kcal/mol): -1867.050118024