Molecule SMILES: CC12C3CC1C(C#C)C23
Rotational constants A, B, C (GHz): 2.84066, 1.47675, 1.20241
Dipole moment mu (Debye): 0.9394
Isotropic polarizability alpha (Bohr^3): 85.41
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1099.1977
Zero-point vibrational energy (Hartree): 0.158826
Internal energy at 0 K (Hartree): -348.67506
Internal energy at 298.15 K (Hartree): -348.666941
Enthalpy at 298.15 K (Hartree): -348.665997
Free energy at 298.15 K (Hartree): -348.707403
Heat capacity at 298.15 K (cal/mol K): 32.262
Atomization energy at 0 K (kcal/mol): -1914.769667438
Atomization energy at 298.15 K (kcal/mol): -1926.5630715841
Atomization enthalpy at 298.15 K (kcal/mol): -1937.231979602
Atomization free energy at 298.15 K (kcal/mol): -1786.0663165201