Molecule SMILES: C1C2C1C1C3COC1C23
Rotational constants A, B, C (GHz): 4.27935, 1.52813, 1.47766
Dipole moment mu (Debye): 1.753
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0953
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 945.7822
Zero-point vibrational energy (Hartree): 0.163289
Internal energy at 0 K (Hartree): -385.848863
Internal energy at 298.15 K (Hartree): -385.842811
Enthalpy at 298.15 K (Hartree): -385.841867
Free energy at 298.15 K (Hartree): -385.878848
Heat capacity at 298.15 K (cal/mol K): 26.714
Atomization energy at 0 K (kcal/mol): -1887.1567614021
Atomization energy at 298.15 K (kcal/mol): -1900.2465991421
Atomization enthalpy at 298.15 K (kcal/mol): -1910.91550716
Atomization free energy at 298.15 K (kcal/mol): -1756.7177205901