Molecule SMILES: CCOCC1CC1O
Rotational constants A, B, C (GHz): 5.59039, 0.84475, 0.79264
Dipole moment mu (Debye): 1.0515
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1491.5474
Zero-point vibrational energy (Hartree): 0.175065
Internal energy at 0 K (Hartree): -386.112068
Internal energy at 298.15 K (Hartree): -386.102552
Enthalpy at 298.15 K (Hartree): -386.101608
Free energy at 298.15 K (Hartree): -386.147336
Heat capacity at 298.15 K (cal/mol K): 33.624
Atomization energy at 0 K (kcal/mol): -1819.1498460181
Atomization energy at 298.15 K (kcal/mol): -1830.953290308
Atomization enthalpy at 298.15 K (kcal/mol): -1842.21582184
Atomization free energy at 298.15 K (kcal/mol): -1687.526068214