Molecule SMILES: CC1(CCC2CC12)C#C
Rotational constants A, B, C (GHz): 2.49434, 1.4744, 1.30156
Dipole moment mu (Debye): 0.5402
Isotropic polarizability alpha (Bohr^3): 87.13
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1111.9424
Zero-point vibrational energy (Hartree): 0.182682
Internal energy at 0 K (Hartree): -349.928387
Internal energy at 298.15 K (Hartree): -349.919726
Enthalpy at 298.15 K (Hartree): -349.918782
Free energy at 298.15 K (Hartree): -349.961002
Heat capacity at 298.15 K (cal/mol K): 34.887
Atomization energy at 0 K (kcal/mol): -2073.392019967
Atomization energy at 298.15 K (kcal/mol): -2086.6224197231
Atomization enthalpy at 298.15 K (kcal/mol): -2098.477319751
Atomization free energy at 298.15 K (kcal/mol): -1931.4883897251