Molecule SMILES: CCCC1CC1C#CC
Rotational constants A, B, C (GHz): 2.25682, 0.78254, 0.61871
Dipole moment mu (Debye): 0.1923
Isotropic polarizability alpha (Bohr^3): 96.53
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1911.2949
Zero-point vibrational energy (Hartree): 0.203682
Internal energy at 0 K (Hartree): -351.131708
Internal energy at 298.15 K (Hartree): -351.120593
Enthalpy at 298.15 K (Hartree): -351.119648
Free energy at 298.15 K (Hartree): -351.170384
Heat capacity at 298.15 K (cal/mol K): 38.981
Atomization energy at 0 K (kcal/mol): -2200.635157442
Atomization energy at 298.15 K (kcal/mol): -2214.1027556001
Atomization enthalpy at 298.15 K (kcal/mol): -2227.143020129
Atomization free energy at 298.15 K (kcal/mol): -2049.1638974771