Molecule SMILES: CC#CC1CCCOC1
Rotational constants A, B, C (GHz): 4.24195, 0.78442, 0.69647
Dipole moment mu (Debye): 1.4051
Isotropic polarizability alpha (Bohr^3): 88.34
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1670.6795
Zero-point vibrational energy (Hartree): 0.183273
Internal energy at 0 K (Hartree): -387.081786
Internal energy at 298.15 K (Hartree): -387.072345
Enthalpy at 298.15 K (Hartree): -387.071401
Free energy at 298.15 K (Hartree): -387.117926
Heat capacity at 298.15 K (cal/mol K): 34.346
Atomization energy at 0 K (kcal/mol): -2032.9754202951
Atomization energy at 298.15 K (kcal/mol): -2045.7157355221
Atomization enthalpy at 298.15 K (kcal/mol): -2057.57063555
Atomization free energy at 298.15 K (kcal/mol): -1893.0277356061