Molecule SMILES: COCC12C3CC1OC23
Rotational constants A, B, C (GHz): 4.01108, 1.01777, 0.96952
Dipole moment mu (Debye): 2.7611
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1303.9985
Zero-point vibrational energy (Hartree): 0.158702
Internal energy at 0 K (Hartree): -422.9392
Internal energy at 298.15 K (Hartree): -422.930954
Enthalpy at 298.15 K (Hartree): -422.93001
Free energy at 298.15 K (Hartree): -422.972757
Heat capacity at 298.15 K (cal/mol K): 30.734
Atomization energy at 0 K (kcal/mol): -1807.1681891721
Atomization energy at 298.15 K (kcal/mol): -1818.880644657
Atomization enthalpy at 298.15 K (kcal/mol): -1829.549552675
Atomization free energy at 298.15 K (kcal/mol): -1678.7145868361