Molecule SMILES: CC1(C)CC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.87304, 1.3518, 1.12915
Dipole moment mu (Debye): 0.8079
Isotropic polarizability alpha (Bohr^3): 88.71
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1175.6924
Zero-point vibrational energy (Hartree): 0.18089
Internal energy at 0 K (Hartree): -349.898857
Internal energy at 298.15 K (Hartree): -349.889753
Enthalpy at 298.15 K (Hartree): -349.888809
Free energy at 298.15 K (Hartree): -349.931828
Heat capacity at 298.15 K (cal/mol K): 36.231
Atomization energy at 0 K (kcal/mol): -2054.8616791971
Atomization energy at 298.15 K (kcal/mol): -2067.8140924661
Atomization enthalpy at 298.15 K (kcal/mol): -2079.668992494
Atomization free energy at 298.15 K (kcal/mol): -1913.1814421591