Molecule SMILES: COC(C)C1OCC1C
Rotational constants A, B, C (GHz): 2.19205, 1.35212, 1.05039
Dipole moment mu (Debye): 2.0165
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1293.4509
Zero-point vibrational energy (Hartree): 0.203746
Internal energy at 0 K (Hartree): -425.400735
Internal energy at 298.15 K (Hartree): -425.390292
Enthalpy at 298.15 K (Hartree): -425.389348
Free energy at 298.15 K (Hartree): -425.436356
Heat capacity at 298.15 K (cal/mol K): 37.714
Atomization energy at 0 K (kcal/mol): -2096.1003156591
Atomization energy at 298.15 K (kcal/mol): -2109.988344847
Atomization enthalpy at 298.15 K (kcal/mol): -2123.029236885
Atomization free energy at 298.15 K (kcal/mol): -1942.199968355