Molecule SMILES: CC#CC(C)OC1CC1
Rotational constants A, B, C (GHz): 4.03446, 0.69835, 0.62403
Dipole moment mu (Debye): 0.919
Isotropic polarizability alpha (Bohr^3): 89.45
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1855.4877
Zero-point vibrational energy (Hartree): 0.179123
Internal energy at 0 K (Hartree): -387.041329
Internal energy at 298.15 K (Hartree): -387.030569
Enthalpy at 298.15 K (Hartree): -387.029625
Free energy at 298.15 K (Hartree): -387.07933
Heat capacity at 298.15 K (cal/mol K): 37.69
Atomization energy at 0 K (kcal/mol): -2007.5882886821
Atomization energy at 298.15 K (kcal/mol): -2019.5009195381
Atomization enthalpy at 298.15 K (kcal/mol): -2031.355819566
Atomization free energy at 298.15 K (kcal/mol): -1868.8083982421