Molecule SMILES: COC(C)C#CC1CO1
Rotational constants A, B, C (GHz): 4.06291, 0.62347, 0.57018
Dipole moment mu (Debye): 1.7548
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1965.5625
Zero-point vibrational energy (Hartree): 0.155987
Internal energy at 0 K (Hartree): -422.955842
Internal energy at 298.15 K (Hartree): -422.945496
Enthalpy at 298.15 K (Hartree): -422.944552
Free energy at 298.15 K (Hartree): -422.993201
Heat capacity at 298.15 K (cal/mol K): 35.471
Atomization energy at 0 K (kcal/mol): -1817.6111939501
Atomization energy at 298.15 K (kcal/mol): -1828.005880535
Atomization enthalpy at 298.15 K (kcal/mol): -1838.674788553
Atomization free energy at 298.15 K (kcal/mol): -1691.5433808321