Molecule SMILES: COC(=O)C1(COC1)O
Rotational constants A, B, C (GHz): 3.28943, 1.16539, 0.99962
Dipole moment mu (Debye): 3.7699
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1210.5083
Zero-point vibrational energy (Hartree): 0.133535
Internal energy at 0 K (Hartree): -496.098829
Internal energy at 298.15 K (Hartree): -496.089318
Enthalpy at 298.15 K (Hartree): -496.088373
Free energy at 298.15 K (Hartree): -496.134484
Heat capacity at 298.15 K (cal/mol K): 32.818
Atomization energy at 0 K (kcal/mol): -1634.3277377211
Atomization energy at 298.15 K (kcal/mol): -1643.468033815
Atomization enthalpy at 298.15 K (kcal/mol): -1652.950322314
Atomization free energy at 298.15 K (kcal/mol): -1520.049563695