Molecule SMILES: CC(C)(C#CCOC)O
Rotational constants A, B, C (GHz): 3.97184, 0.57773, 0.56513
Dipole moment mu (Debye): 2.4151
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 2089.6941
Zero-point vibrational energy (Hartree): 0.177802
Internal energy at 0 K (Hartree): -424.185603
Internal energy at 298.15 K (Hartree): -424.174046
Enthalpy at 298.15 K (Hartree): -424.173102
Free energy at 298.15 K (Hartree): -424.223803
Heat capacity at 298.15 K (cal/mol K): 40.237
Atomization energy at 0 K (kcal/mol): -1961.4456693851
Atomization energy at 298.15 K (kcal/mol): -1972.8575480591
Atomization enthalpy at 298.15 K (kcal/mol): -1984.712448087
Atomization free energy at 298.15 K (kcal/mol): -1822.5346295641