Molecule SMILES: OC12CC3(C#C)C1CC23
Rotational constants A, B, C (GHz): 3.89164, 1.33018, 1.13467
Dipole moment mu (Debye): 1.2862
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1074.8589
Zero-point vibrational energy (Hartree): 0.134666
Internal energy at 0 K (Hartree): -384.583074
Internal energy at 298.15 K (Hartree): -384.575263
Enthalpy at 298.15 K (Hartree): -384.574319
Free energy at 298.15 K (Hartree): -384.614897
Heat capacity at 298.15 K (cal/mol K): 31.412
Atomization energy at 0 K (kcal/mol): -1720.7143917151
Atomization energy at 298.15 K (kcal/mol): -1730.9233356361
Atomization enthalpy at 298.15 K (kcal/mol): -1740.406251644
Atomization free energy at 298.15 K (kcal/mol): -1604.799674217