Molecule SMILES: CC1(C#C)C2CC1C2O
Rotational constants A, B, C (GHz): 2.2137, 1.94207, 1.18805
Dipole moment mu (Debye): 1.8287
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1066.4506
Zero-point vibrational energy (Hartree): 0.158116
Internal energy at 0 K (Hartree): -385.799784
Internal energy at 298.15 K (Hartree): -385.791322
Enthalpy at 298.15 K (Hartree): -385.790378
Free energy at 298.15 K (Hartree): -385.832145
Heat capacity at 298.15 K (cal/mol K): 34.101
Atomization energy at 0 K (kcal/mol): -1856.3592471911
Atomization energy at 298.15 K (kcal/mol): -1867.9367882411
Atomization enthalpy at 298.15 K (kcal/mol): -1878.605696259
Atomization free energy at 298.15 K (kcal/mol): -1727.4111677631