Molecule SMILES: COCC1=CC(C)OC1
Rotational constants A, B, C (GHz): 3.91619, 0.8172, 0.70933
Dipole moment mu (Debye): 2.0858
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1650.0938
Zero-point vibrational energy (Hartree): 0.180739
Internal energy at 0 K (Hartree): -424.221496
Internal energy at 298.15 K (Hartree): -424.211578
Enthalpy at 298.15 K (Hartree): -424.210634
Free energy at 298.15 K (Hartree): -424.257218
Heat capacity at 298.15 K (cal/mol K): 35.051
Atomization energy at 0 K (kcal/mol): -1983.9688499221
Atomization energy at 298.15 K (kcal/mol): -1996.409215847
Atomization enthalpy at 298.15 K (kcal/mol): -2008.264115875
Atomization free energy at 298.15 K (kcal/mol): -1843.5028427991