Molecule SMILES: CC1CC1C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.17407, 1.39726, 1.15735
Dipole moment mu (Debye): 0.6727
Isotropic polarizability alpha (Bohr^3): 88.99
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1211.225
Zero-point vibrational energy (Hartree): 0.180677
Internal energy at 0 K (Hartree): -349.896405
Internal energy at 298.15 K (Hartree): -349.886861
Enthalpy at 298.15 K (Hartree): -349.885916
Free energy at 298.15 K (Hartree): -349.930631
Heat capacity at 298.15 K (cal/mol K): 36.77
Atomization energy at 0 K (kcal/mol): -2053.3230271291
Atomization energy at 298.15 K (kcal/mol): -2065.9993364381
Atomization enthalpy at 298.15 K (kcal/mol): -2077.853608957
Atomization free energy at 298.15 K (kcal/mol): -1912.4303138861