Molecule SMILES: CC1(CC1)C#CCOC
Rotational constants A, B, C (GHz): 4.48222, 0.58089, 0.56078
Dipole moment mu (Debye): 0.9039
Isotropic polarizability alpha (Bohr^3): 91.84
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 2089.713
Zero-point vibrational energy (Hartree): 0.179832
Internal energy at 0 K (Hartree): -387.038861
Internal energy at 298.15 K (Hartree): -387.028227
Enthalpy at 298.15 K (Hartree): -387.027283
Free energy at 298.15 K (Hartree): -387.076135
Heat capacity at 298.15 K (cal/mol K): 37.421
Atomization energy at 0 K (kcal/mol): -2006.03959647
Atomization energy at 298.15 K (kcal/mol): -2018.0312934601
Atomization enthalpy at 298.15 K (kcal/mol): -2029.886193488
Atomization free energy at 298.15 K (kcal/mol): -1866.8035069871