Molecule SMILES: CC#CC1C2CC(C)C12
Rotational constants A, B, C (GHz): 2.64959, 1.10744, 0.93623
Dipole moment mu (Debye): 0.1239
Isotropic polarizability alpha (Bohr^3): 91.85
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1379.8518
Zero-point vibrational energy (Hartree): 0.181625
Internal energy at 0 K (Hartree): -349.907052
Internal energy at 298.15 K (Hartree): -349.897404
Enthalpy at 298.15 K (Hartree): -349.89646
Free energy at 298.15 K (Hartree): -349.942869
Heat capacity at 298.15 K (cal/mol K): 35.344
Atomization energy at 0 K (kcal/mol): -2060.0041154521
Atomization energy at 298.15 K (kcal/mol): -2072.6151638251
Atomization enthalpy at 298.15 K (kcal/mol): -2084.470063853
Atomization free energy at 298.15 K (kcal/mol): -1920.109769028