Molecule SMILES: CC(C)C1CC(C1)C#C
Rotational constants A, B, C (GHz): 3.49691, 0.83977, 0.78094
Dipole moment mu (Debye): 0.8463
Isotropic polarizability alpha (Bohr^3): 92.38
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1585.7401
Zero-point vibrational energy (Hartree): 0.203826
Internal energy at 0 K (Hartree): -351.122685
Internal energy at 298.15 K (Hartree): -351.112483
Enthalpy at 298.15 K (Hartree): -351.111539
Free energy at 298.15 K (Hartree): -351.157905
Heat capacity at 298.15 K (cal/mol K): 38.574
Atomization energy at 0 K (kcal/mol): -2194.973143735
Atomization energy at 298.15 K (kcal/mol): -2209.0136576101
Atomization enthalpy at 298.15 K (kcal/mol): -2222.054549648
Atomization free energy at 298.15 K (kcal/mol): -2041.3332126661