Molecule SMILES: CC#CCC(C)C1CC1
Rotational constants A, B, C (GHz): 4.06341, 0.64935, 0.60366
Dipole moment mu (Debye): 0.0922
Isotropic polarizability alpha (Bohr^3): 95.39
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1950.3485
Zero-point vibrational energy (Hartree): 0.203602
Internal energy at 0 K (Hartree): -351.128535
Internal energy at 298.15 K (Hartree): -351.117552
Enthalpy at 298.15 K (Hartree): -351.116608
Free energy at 298.15 K (Hartree): -351.166161
Heat capacity at 298.15 K (cal/mol K): 39.07
Atomization energy at 0 K (kcal/mol): -2198.644071385
Atomization energy at 298.15 K (kcal/mol): -2212.1945007311
Atomization enthalpy at 298.15 K (kcal/mol): -2225.235392769
Atomization free energy at 298.15 K (kcal/mol): -2046.51392697