Molecule SMILES: OC12CC1(O)C(C2)C#C
Rotational constants A, B, C (GHz): 2.91182, 1.27951, 1.07966
Dipole moment mu (Debye): 1.8333
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1142.3012
Zero-point vibrational energy (Hartree): 0.132889
Internal energy at 0 K (Hartree): -421.750441
Internal energy at 298.15 K (Hartree): -421.7413
Enthalpy at 298.15 K (Hartree): -421.740356
Free energy at 298.15 K (Hartree): -421.784044
Heat capacity at 298.15 K (cal/mol K): 34.598
Atomization energy at 0 K (kcal/mol): -1689.0628377551
Atomization energy at 298.15 K (kcal/mol): -1698.436567197
Atomization enthalpy at 298.15 K (kcal/mol): -1707.919483205
Atomization free energy at 298.15 K (kcal/mol): -1574.0090626051