Molecule SMILES: C#CCC1CC2CC1C2
Rotational constants A, B, C (GHz): 4.20354, 1.00081, 0.94973
Dipole moment mu (Debye): 0.8346
Isotropic polarizability alpha (Bohr^3): 87.64
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1314.178
Zero-point vibrational energy (Hartree): 0.184197
Internal energy at 0 K (Hartree): -349.914482
Internal energy at 298.15 K (Hartree): -349.906421
Enthalpy at 298.15 K (Hartree): -349.905477
Free energy at 298.15 K (Hartree): -349.947188
Heat capacity at 298.15 K (cal/mol K): 32.499
Atomization energy at 0 K (kcal/mol): -2064.6665073221
Atomization energy at 298.15 K (kcal/mol): -2078.2734124781
Atomization enthalpy at 298.15 K (kcal/mol): -2090.128312506
Atomization free energy at 298.15 K (kcal/mol): -1922.819980399