Molecule SMILES: COC(C)C1OC1C#C
Rotational constants A, B, C (GHz): 2.51875, 1.10486, 0.9641
Dipole moment mu (Debye): 1.5374
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1323.6458
Zero-point vibrational energy (Hartree): 0.155301
Internal energy at 0 K (Hartree): -422.952122
Internal energy at 298.15 K (Hartree): -422.941963
Enthalpy at 298.15 K (Hartree): -422.941019
Free energy at 298.15 K (Hartree): -422.988181
Heat capacity at 298.15 K (cal/mol K): 36.198
Atomization energy at 0 K (kcal/mol): -1815.27686047
Atomization energy at 298.15 K (kcal/mol): -1825.7888912381
Atomization enthalpy at 298.15 K (kcal/mol): -1836.457799256
Atomization free energy at 298.15 K (kcal/mol): -1688.393285652