Molecule SMILES: COCC12OC3C1CC23
Rotational constants A, B, C (GHz): 3.57661, 1.1991, 1.02079
Dipole moment mu (Debye): 1.3931
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1216.5921
Zero-point vibrational energy (Hartree): 0.158085
Internal energy at 0 K (Hartree): -422.916294
Internal energy at 298.15 K (Hartree): -422.908017
Enthalpy at 298.15 K (Hartree): -422.907073
Free energy at 298.15 K (Hartree): -422.949935
Heat capacity at 298.15 K (cal/mol K): 30.914
Atomization energy at 0 K (kcal/mol): -1792.794468018
Atomization energy at 298.15 K (kcal/mol): -1804.487470724
Atomization enthalpy at 298.15 K (kcal/mol): -1815.156378742
Atomization free energy at 298.15 K (kcal/mol): -1664.393576438