Molecule SMILES: COC(C)(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.14011, 1.37957, 1.1766
Dipole moment mu (Debye): 2.0391
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1178.9283
Zero-point vibrational energy (Hartree): 0.155124
Internal energy at 0 K (Hartree): -422.951383
Internal energy at 298.15 K (Hartree): -422.941317
Enthalpy at 298.15 K (Hartree): -422.940373
Free energy at 298.15 K (Hartree): -422.98625
Heat capacity at 298.15 K (cal/mol K): 36.624
Atomization energy at 0 K (kcal/mol): -1814.8131313191
Atomization energy at 298.15 K (kcal/mol): -1825.3835204241
Atomization enthalpy at 298.15 K (kcal/mol): -1836.052428442
Atomization free energy at 298.15 K (kcal/mol): -1687.181565773