Molecule SMILES: COCC1(CC1O)OC
Rotational constants A, B, C (GHz): 2.16241, 1.21192, 0.96632
Dipole moment mu (Debye): 2.6594
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1344.0744
Zero-point vibrational energy (Hartree): 0.179412
Internal energy at 0 K (Hartree): -461.313675
Internal energy at 298.15 K (Hartree): -461.303182
Enthalpy at 298.15 K (Hartree): -461.302238
Free energy at 298.15 K (Hartree): -461.34934
Heat capacity at 298.15 K (cal/mol K): 37.624
Atomization energy at 0 K (kcal/mol): -1905.1361492701
Atomization energy at 298.15 K (kcal/mol): -1917.2150700111
Atomization enthalpy at 298.15 K (kcal/mol): -1929.069970039
Atomization free energy at 298.15 K (kcal/mol): -1764.3783504621