Molecule SMILES: COCC12OCC1C2C
Rotational constants A, B, C (GHz): 3.03209, 1.05055, 0.91857
Dipole moment mu (Debye): 1.2678
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1388.1957
Zero-point vibrational energy (Hartree): 0.180864
Internal energy at 0 K (Hartree): -424.171154
Internal energy at 298.15 K (Hartree): -424.161531
Enthalpy at 298.15 K (Hartree): -424.160587
Free energy at 298.15 K (Hartree): -424.206104
Heat capacity at 298.15 K (cal/mol K): 34.877
Atomization energy at 0 K (kcal/mol): -1952.3787918441
Atomization energy at 298.15 K (kcal/mol): -1965.004272924
Atomization enthalpy at 298.15 K (kcal/mol): -1976.859172952
Atomization free energy at 298.15 K (kcal/mol): -1811.428347773