Molecule SMILES: C#CC12CCC(C1)OC2
Rotational constants A, B, C (GHz): 3.28533, 1.41186, 1.26457
Dipole moment mu (Debye): 1.2458
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1054.7229
Zero-point vibrational energy (Hartree): 0.161089
Internal energy at 0 K (Hartree): -385.87185
Internal energy at 298.15 K (Hartree): -385.864281
Enthalpy at 298.15 K (Hartree): -385.863337
Free energy at 298.15 K (Hartree): -385.903552
Heat capacity at 298.15 K (cal/mol K): 30.85
Atomization energy at 0 K (kcal/mol): -1901.5813107851
Atomization energy at 298.15 K (kcal/mol): -1913.7192173721
Atomization enthalpy at 298.15 K (kcal/mol): -1924.38812539
Atomization free energy at 298.15 K (kcal/mol): -1772.2197029261