Molecule SMILES: C1C23COCC12C1OC31
Rotational constants A, B, C (GHz): 3.79288, 1.57473, 1.48739
Dipole moment mu (Debye): 1.1192
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 914.4186
Zero-point vibrational energy (Hartree): 0.137252
Internal energy at 0 K (Hartree): -421.734254
Internal energy at 298.15 K (Hartree): -421.727691
Enthalpy at 298.15 K (Hartree): -421.726747
Free energy at 298.15 K (Hartree): -421.764818
Heat capacity at 298.15 K (cal/mol K): 27.189
Atomization energy at 0 K (kcal/mol): -1678.9053495721
Atomization energy at 298.15 K (kcal/mol): -1689.896797216
Atomization enthalpy at 298.15 K (kcal/mol): -1699.379713224
Atomization free energy at 298.15 K (kcal/mol): -1561.944574571