Molecule SMILES: CC#CCC1CC1
Rotational constants A, B, C (GHz): 8.66109, 1.07618, 1.0068
Dipole moment mu (Debye): 0.1749
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1186.746
Zero-point vibrational energy (Hartree): 0.1472
Internal energy at 0 K (Hartree): -272.549011
Internal energy at 298.15 K (Hartree): -272.540693
Enthalpy at 298.15 K (Hartree): -272.539748
Free energy at 298.15 K (Hartree): -272.583123
Heat capacity at 298.15 K (cal/mol K): 28.652
Atomization energy at 0 K (kcal/mol): -1643.368887393
Atomization energy at 298.15 K (kcal/mol): -1653.259056742
Atomization enthalpy at 298.15 K (kcal/mol): -1662.742600259
Atomization free energy at 298.15 K (kcal/mol): -1534.029836706