Molecule SMILES: CCC#CC1OCC1C
Rotational constants A, B, C (GHz): 3.56868, 0.73528, 0.65793
Dipole moment mu (Debye): 1.9006
Isotropic polarizability alpha (Bohr^3): 89.03
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1801.6542
Zero-point vibrational energy (Hartree): 0.180793
Internal energy at 0 K (Hartree): -387.050885
Internal energy at 298.15 K (Hartree): -387.040481
Enthalpy at 298.15 K (Hartree): -387.039537
Free energy at 298.15 K (Hartree): -387.089517
Heat capacity at 298.15 K (cal/mol K): 36.12
Atomization energy at 0 K (kcal/mol): -2013.584764686
Atomization energy at 298.15 K (kcal/mol): -2025.7207887461
Atomization enthalpy at 298.15 K (kcal/mol): -2037.575688774
Atomization free energy at 298.15 K (kcal/mol): -1875.2008324251