Molecule SMILES: C#CC12CC1OC1CC21
Rotational constants A, B, C (GHz): 3.28978, 1.42756, 1.24486
Dipole moment mu (Debye): 0.793
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1039.4321
Zero-point vibrational energy (Hartree): 0.13565
Internal energy at 0 K (Hartree): -384.61836
Internal energy at 298.15 K (Hartree): -384.610913
Enthalpy at 298.15 K (Hartree): -384.609968
Free energy at 298.15 K (Hartree): -384.649907
Heat capacity at 298.15 K (cal/mol K): 30.362
Atomization energy at 0 K (kcal/mol): -1742.856674289
Atomization energy at 298.15 K (kcal/mol): -1753.2940314861
Atomization enthalpy at 298.15 K (kcal/mol): -1762.776319985
Atomization free energy at 298.15 K (kcal/mol): -1626.768764307