Molecule SMILES: CC1(CC1C1CC1)C#C
Rotational constants A, B, C (GHz): 3.00272, 0.96044, 0.92995
Dipole moment mu (Debye): 0.9474
Isotropic polarizability alpha (Bohr^3): 90.86
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1408.2059
Zero-point vibrational energy (Hartree): 0.180522
Internal energy at 0 K (Hartree): -349.898421
Internal energy at 298.15 K (Hartree): -349.888734
Enthalpy at 298.15 K (Hartree): -349.88779
Free energy at 298.15 K (Hartree): -349.933017
Heat capacity at 298.15 K (cal/mol K): 36.915
Atomization energy at 0 K (kcal/mol): -2054.588085273
Atomization energy at 298.15 K (kcal/mol): -2067.1746607951
Atomization enthalpy at 298.15 K (kcal/mol): -2079.029560823
Atomization free energy at 298.15 K (kcal/mol): -1913.9275503601