Molecule SMILES: CC12OC1CC2(C)C#C
Rotational constants A, B, C (GHz): 2.3897, 1.51223, 1.32513
Dipole moment mu (Debye): 1.2879
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1080.9609
Zero-point vibrational energy (Hartree): 0.156028
Internal energy at 0 K (Hartree): -385.830342
Internal energy at 298.15 K (Hartree): -385.821101
Enthalpy at 298.15 K (Hartree): -385.820157
Free energy at 298.15 K (Hartree): -385.86358
Heat capacity at 298.15 K (cal/mol K): 35.545
Atomization energy at 0 K (kcal/mol): -1875.534667213
Atomization energy at 298.15 K (kcal/mol): -1886.623378752
Atomization enthalpy at 298.15 K (kcal/mol): -1897.29228677
Atomization free energy at 298.15 K (kcal/mol): -1747.136913178