Molecule SMILES: CC1CC1(C)CCC#C
Rotational constants A, B, C (GHz): 4.09881, 0.71384, 0.68104
Dipole moment mu (Debye): 0.9582
Isotropic polarizability alpha (Bohr^3): 92.98
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1754.7218
Zero-point vibrational energy (Hartree): 0.202852
Internal energy at 0 K (Hartree): -351.119938
Internal energy at 298.15 K (Hartree): -351.109154
Enthalpy at 298.15 K (Hartree): -351.10821
Free energy at 298.15 K (Hartree): -351.155881
Heat capacity at 298.15 K (cal/mol K): 40.001
Atomization energy at 0 K (kcal/mol): -2193.249376512
Atomization energy at 298.15 K (kcal/mol): -2206.9246801491
Atomization enthalpy at 298.15 K (kcal/mol): -2219.965572187
Atomization free energy at 298.15 K (kcal/mol): -2040.0631344501