Molecule SMILES: CC1(C)CCC1CC#C
Rotational constants A, B, C (GHz): 2.96163, 0.96439, 0.8906
Dipole moment mu (Debye): 0.8307
Isotropic polarizability alpha (Bohr^3): 91.68
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1449.7748
Zero-point vibrational energy (Hartree): 0.203582
Internal energy at 0 K (Hartree): -351.122849
Internal energy at 298.15 K (Hartree): -351.112703
Enthalpy at 298.15 K (Hartree): -351.111759
Free energy at 298.15 K (Hartree): -351.157557
Heat capacity at 298.15 K (cal/mol K): 38.974
Atomization energy at 0 K (kcal/mol): -2195.076055211
Atomization energy at 298.15 K (kcal/mol): -2209.1517095901
Atomization enthalpy at 298.15 K (kcal/mol): -2222.192601628
Atomization free energy at 298.15 K (kcal/mol): -2041.1148395341