Molecule SMILES: CC#CC1OC1C(C)C
Rotational constants A, B, C (GHz): 2.46456, 0.90025, 0.769
Dipole moment mu (Debye): 2.0553
Isotropic polarizability alpha (Bohr^3): 88.63
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1619.9787
Zero-point vibrational energy (Hartree): 0.179134
Internal energy at 0 K (Hartree): -387.056457
Internal energy at 298.15 K (Hartree): -387.045605
Enthalpy at 298.15 K (Hartree): -387.04466
Free energy at 298.15 K (Hartree): -387.093828
Heat capacity at 298.15 K (cal/mol K): 38.025
Atomization energy at 0 K (kcal/mol): -2017.0812448341
Atomization energy at 298.15 K (kcal/mol): -2028.9361448621
Atomization enthalpy at 298.15 K (kcal/mol): -2040.790417381
Atomization free energy at 298.15 K (kcal/mol): -1877.906023724