Molecule SMILES: C#CC1CC1C1CCC1
Rotational constants A, B, C (GHz): 2.85208, 1.06716, 0.87624
Dipole moment mu (Debye): 0.7686
Isotropic polarizability alpha (Bohr^3): 89.51
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1393.8229
Zero-point vibrational energy (Hartree): 0.182136
Internal energy at 0 K (Hartree): -349.899854
Internal energy at 298.15 K (Hartree): -349.89081
Enthalpy at 298.15 K (Hartree): -349.889865
Free energy at 298.15 K (Hartree): -349.934191
Heat capacity at 298.15 K (cal/mol K): 34.66
Atomization energy at 0 K (kcal/mol): -2055.48730567
Atomization energy at 298.15 K (kcal/mol): -2068.4773694791
Atomization enthalpy at 298.15 K (kcal/mol): -2080.331641998
Atomization free energy at 298.15 K (kcal/mol): -1914.6642459261