Molecule SMILES: CC#CCC1C2CCC12
Rotational constants A, B, C (GHz): 4.30122, 0.74461, 0.72201
Dipole moment mu (Debye): 0.3398
Isotropic polarizability alpha (Bohr^3): 91.2
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1685.148
Zero-point vibrational energy (Hartree): 0.182112
Internal energy at 0 K (Hartree): -349.901726
Internal energy at 298.15 K (Hartree): -349.892186
Enthalpy at 298.15 K (Hartree): -349.891242
Free energy at 298.15 K (Hartree): -349.938072
Heat capacity at 298.15 K (cal/mol K): 34.579
Atomization energy at 0 K (kcal/mol): -2056.662002518
Atomization energy at 298.15 K (kcal/mol): -2069.3408218631
Atomization enthalpy at 298.15 K (kcal/mol): -2081.195721891
Atomization free energy at 298.15 K (kcal/mol): -1917.099608355