Molecule SMILES: CC1CC1OCC#C
Rotational constants A, B, C (GHz): 3.96692, 1.22628, 1.12091
Dipole moment mu (Debye): 0.8988
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1131.4956
Zero-point vibrational energy (Hartree): 0.151247
Internal energy at 0 K (Hartree): -347.74075
Internal energy at 298.15 K (Hartree): -347.731861
Enthalpy at 298.15 K (Hartree): -347.730917
Free energy at 298.15 K (Hartree): -347.774687
Heat capacity at 298.15 K (cal/mol K): 32.329
Atomization energy at 0 K (kcal/mol): -1723.162931833
Atomization energy at 298.15 K (kcal/mol): -1733.583346287
Atomization enthalpy at 298.15 K (kcal/mol): -1743.659885809
Atomization free energy at 298.15 K (kcal/mol): -1604.330924994