Molecule SMILES: OC12CC1(C#C)C1CC21
Rotational constants A, B, C (GHz): 2.41555, 1.65833, 1.33743
Dipole moment mu (Debye): 1.5599
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1018.7576
Zero-point vibrational energy (Hartree): 0.134793
Internal energy at 0 K (Hartree): -384.609187
Internal energy at 298.15 K (Hartree): -384.601165
Enthalpy at 298.15 K (Hartree): -384.600221
Free energy at 298.15 K (Hartree): -384.641316
Heat capacity at 298.15 K (cal/mol K): 32.098
Atomization energy at 0 K (kcal/mol): -1737.1005342321
Atomization energy at 298.15 K (kcal/mol): -1747.1770737541
Atomization enthalpy at 298.15 K (kcal/mol): -1756.659989762
Atomization free energy at 298.15 K (kcal/mol): -1621.377834488