Molecule SMILES: OC1C2C3CC3(C#C)C12
Rotational constants A, B, C (GHz): 2.44489, 1.82063, 1.25015
Dipole moment mu (Debye): 1.5689
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1012.5342
Zero-point vibrational energy (Hartree): 0.134891
Internal energy at 0 K (Hartree): -384.605057
Internal energy at 298.15 K (Hartree): -384.596917
Enthalpy at 298.15 K (Hartree): -384.595973
Free energy at 298.15 K (Hartree): -384.637539
Heat capacity at 298.15 K (cal/mol K): 31.772
Atomization energy at 0 K (kcal/mol): -1734.508922062
Atomization energy at 298.15 K (kcal/mol): -1744.5114155221
Atomization enthalpy at 298.15 K (kcal/mol): -1753.99433153
Atomization free energy at 298.15 K (kcal/mol): -1619.007732995