Molecule SMILES: CC#CCOC1(CC1)C
Rotational constants A, B, C (GHz): 4.40453, 0.64507, 0.61097
Dipole moment mu (Debye): 0.8507
Isotropic polarizability alpha (Bohr^3): 89.19
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1924.4262
Zero-point vibrational energy (Hartree): 0.178936
Internal energy at 0 K (Hartree): -387.043887
Internal energy at 298.15 K (Hartree): -387.033102
Enthalpy at 298.15 K (Hartree): -387.032158
Free energy at 298.15 K (Hartree): -387.081617
Heat capacity at 298.15 K (cal/mol K): 37.942
Atomization energy at 0 K (kcal/mol): -2009.193456704
Atomization energy at 298.15 K (kcal/mol): -2021.090399835
Atomization enthalpy at 298.15 K (kcal/mol): -2032.945299863
Atomization free energy at 298.15 K (kcal/mol): -1870.243511325