Molecule SMILES: CC(C)C1=CCOCC1
Rotational constants A, B, C (GHz): 3.11093, 0.99906, 0.93261
Dipole moment mu (Debye): 1.3856
Isotropic polarizability alpha (Bohr^3): 88.55
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1414.1222
Zero-point vibrational energy (Hartree): 0.206079
Internal energy at 0 K (Hartree): -388.306826
Internal energy at 298.15 K (Hartree): -388.297302
Enthalpy at 298.15 K (Hartree): -388.296358
Free energy at 298.15 K (Hartree): -388.341238
Heat capacity at 298.15 K (cal/mol K): 36.155
Atomization energy at 0 K (kcal/mol): -2173.8474257411
Atomization energy at 298.15 K (kcal/mol): -2188.3127632091
Atomization enthalpy at 298.15 K (kcal/mol): -2201.353655247
Atomization free energy at 298.15 K (kcal/mol): -2019.444443728