Molecule SMILES: CC#CC1CC2CC2O1
Rotational constants A, B, C (GHz): 3.38787, 0.99076, 0.95614
Dipole moment mu (Debye): 1.4612
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1353.2579
Zero-point vibrational energy (Hartree): 0.159155
Internal energy at 0 K (Hartree): -385.852068
Internal energy at 298.15 K (Hartree): -385.843248
Enthalpy at 298.15 K (Hartree): -385.842304
Free energy at 298.15 K (Hartree): -385.886857
Heat capacity at 298.15 K (cal/mol K): 32.358
Atomization energy at 0 K (kcal/mol): -1889.167927747
Atomization energy at 298.15 K (kcal/mol): -1900.5208205751
Atomization enthalpy at 298.15 K (kcal/mol): -1911.189728593
Atomization free energy at 298.15 K (kcal/mol): -1761.7434401711