Molecule SMILES: OC1CC2CC1(O2)C#C
Rotational constants A, B, C (GHz): 2.68284, 1.68326, 1.26572
Dipole moment mu (Debye): 2.0376
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1010.7801
Zero-point vibrational energy (Hartree): 0.1358
Internal energy at 0 K (Hartree): -421.767422
Internal energy at 298.15 K (Hartree): -421.759731
Enthalpy at 298.15 K (Hartree): -421.758787
Free energy at 298.15 K (Hartree): -421.799302
Heat capacity at 298.15 K (cal/mol K): 30.919
Atomization energy at 0 K (kcal/mol): -1699.7185680841
Atomization energy at 298.15 K (kcal/mol): -1710.002185576
Atomization enthalpy at 298.15 K (kcal/mol): -1719.485101584
Atomization free energy at 298.15 K (kcal/mol): -1583.5835949271