Molecule SMILES: CC1(CCC1)CC#C
Rotational constants A, B, C (GHz): 3.56503, 1.41444, 1.2828
Dipole moment mu (Debye): 0.6064
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1055.3783
Zero-point vibrational energy (Hartree): 0.175565
Internal energy at 0 K (Hartree): -311.832791
Internal energy at 298.15 K (Hartree): -311.824056
Enthalpy at 298.15 K (Hartree): -311.823112
Free energy at 298.15 K (Hartree): -311.865675
Heat capacity at 298.15 K (cal/mol K): 33.423
Atomization energy at 0 K (kcal/mol): -1917.252720551
Atomization energy at 298.15 K (kcal/mol): -1929.547504388
Atomization enthalpy at 298.15 K (kcal/mol): -1940.81003592
Atomization free energy at 298.15 K (kcal/mol): -1784.6450086351