Molecule SMILES: COCC1CC1(C)OC
Rotational constants A, B, C (GHz): 4.34916, 0.71602, 0.67881
Dipole moment mu (Debye): 1.5142
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1774.7231
Zero-point vibrational energy (Hartree): 0.202242
Internal energy at 0 K (Hartree): -425.390318
Internal energy at 298.15 K (Hartree): -425.379257
Enthalpy at 298.15 K (Hartree): -425.378313
Free energy at 298.15 K (Hartree): -425.426947
Heat capacity at 298.15 K (cal/mol K): 39.255
Atomization energy at 0 K (kcal/mol): -2089.5635544061
Atomization energy at 298.15 K (kcal/mol): -2103.063783032
Atomization enthalpy at 298.15 K (kcal/mol): -2116.10467507
Atomization free energy at 298.15 K (kcal/mol): -1936.295736174