Molecule SMILES: CC(C)(C#C)C1CC1
Rotational constants A, B, C (GHz): 2.88476, 1.6123, 1.3813
Dipole moment mu (Debye): 0.5832
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1023.9549
Zero-point vibrational energy (Hartree): 0.174629
Internal energy at 0 K (Hartree): -311.825712
Internal energy at 298.15 K (Hartree): -311.816495
Enthalpy at 298.15 K (Hartree): -311.815551
Free energy at 298.15 K (Hartree): -311.859115
Heat capacity at 298.15 K (cal/mol K): 35.132
Atomization energy at 0 K (kcal/mol): -1912.81058434
Atomization energy at 298.15 K (kcal/mol): -1924.802908839
Atomization enthalpy at 298.15 K (kcal/mol): -1936.065440371
Atomization free energy at 298.15 K (kcal/mol): -1780.528549595