Molecule SMILES: c1cocc1OC2CC2
Rotational constants A, B, C (GHz): 5.2596, 0.96677, 0.85774
Dipole moment mu (Debye): 0.9341
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1327.0589
Zero-point vibrational energy (Hartree): 0.136319
Internal energy at 0 K (Hartree): -421.820105
Internal energy at 298.15 K (Hartree): -421.812375
Enthalpy at 298.15 K (Hartree): -421.811431
Free energy at 298.15 K (Hartree): -421.853136
Heat capacity at 298.15 K (cal/mol K): 29.42
Atomization energy at 0 K (kcal/mol): -1732.7776247311
Atomization energy at 298.15 K (kcal/mol): -1743.036769372
Atomization enthalpy at 298.15 K (kcal/mol): -1752.5196853801
Atomization free energy at 298.15 K (kcal/mol): -1617.364914433