Molecule SMILES: CC(C)C1COC1
Rotational constants A, B, C (GHz): 4.75727, 1.81425, 1.4201
Dipole moment mu (Debye): 1.9323
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 896.9405
Zero-point vibrational energy (Hartree): 0.171008
Internal energy at 0 K (Hartree): -310.904086
Internal energy at 298.15 K (Hartree): -310.896046
Enthalpy at 298.15 K (Hartree): -310.895102
Free energy at 298.15 K (Hartree): -310.936527
Heat capacity at 298.15 K (cal/mol K): 28.895
Atomization energy at 0 K (kcal/mol): -1729.163172891
Atomization energy at 298.15 K (kcal/mol): -1741.0042677211
Atomization enthalpy at 298.15 K (kcal/mol): -1751.674430757
Atomization free energy at 298.15 K (kcal/mol): -1605.1485692211