Molecule SMILES: C#CC1CCCC2CC12
Rotational constants A, B, C (GHz): 2.9112, 1.3318, 1.02603
Dipole moment mu (Debye): 0.8824
Isotropic polarizability alpha (Bohr^3): 87.45
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1213.7255
Zero-point vibrational energy (Hartree): 0.18431
Internal energy at 0 K (Hartree): -349.926613
Internal energy at 298.15 K (Hartree): -349.918285
Enthalpy at 298.15 K (Hartree): -349.917341
Free energy at 298.15 K (Hartree): -349.959326
Heat capacity at 298.15 K (cal/mol K): 33.395
Atomization energy at 0 K (kcal/mol): -2072.278819001
Atomization energy at 298.15 K (kcal/mol): -2085.7181792541
Atomization enthalpy at 298.15 K (kcal/mol): -2097.573079282
Atomization free energy at 298.15 K (kcal/mol): -1930.436684641