Molecule SMILES: COC1C2C3OC1(C)C23
Rotational constants A, B, C (GHz): 2.67658, 1.60884, 1.28234
Dipole moment mu (Debye): 2.2039
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1059.6558
Zero-point vibrational energy (Hartree): 0.157578
Internal energy at 0 K (Hartree): -422.951836
Internal energy at 298.15 K (Hartree): -422.943422
Enthalpy at 298.15 K (Hartree): -422.942478
Free energy at 298.15 K (Hartree): -422.984863
Heat capacity at 298.15 K (cal/mol K): 32.027
Atomization energy at 0 K (kcal/mol): -1815.0973928961
Atomization energy at 298.15 K (kcal/mol): -1826.704426869
Atomization enthalpy at 298.15 K (kcal/mol): -1837.373334887
Atomization free energy at 298.15 K (kcal/mol): -1686.3112107901