Molecule SMILES: CC(CC1CC1)C#C
Rotational constants A, B, C (GHz): 4.75177, 1.03807, 0.90964
Dipole moment mu (Debye): 0.776
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1301.5978
Zero-point vibrational energy (Hartree): 0.175269
Internal energy at 0 K (Hartree): -311.826921
Internal energy at 298.15 K (Hartree): -311.81773
Enthalpy at 298.15 K (Hartree): -311.816785
Free energy at 298.15 K (Hartree): -311.860977
Heat capacity at 298.15 K (cal/mol K): 34.063
Atomization energy at 0 K (kcal/mol): -1913.5692427211
Atomization energy at 298.15 K (kcal/mol): -1925.577882454
Atomization enthalpy at 298.15 K (kcal/mol): -1936.839786477
Atomization free energy at 298.15 K (kcal/mol): -1781.696971353