Molecule SMILES: COCC1C2C3OC1C23
Rotational constants A, B, C (GHz): 4.52158, 0.99665, 0.95315
Dipole moment mu (Debye): 1.5475
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1300.0305
Zero-point vibrational energy (Hartree): 0.158888
Internal energy at 0 K (Hartree): -422.93818
Internal energy at 298.15 K (Hartree): -422.930107
Enthalpy at 298.15 K (Hartree): -422.929162
Free energy at 298.15 K (Hartree): -422.971509
Heat capacity at 298.15 K (cal/mol K): 30.423
Atomization energy at 0 K (kcal/mol): -1806.5281299921
Atomization energy at 298.15 K (kcal/mol): -1818.3491445341
Atomization enthalpy at 298.15 K (kcal/mol): -1829.017425043
Atomization free energy at 298.15 K (kcal/mol): -1677.9314556041