Molecule SMILES: COC1(C)C2OCC12O
Rotational constants A, B, C (GHz): 2.31089, 1.68773, 1.21928
Dipole moment mu (Debye): 1.5097
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1083.309
Zero-point vibrational energy (Hartree): 0.156307
Internal energy at 0 K (Hartree): -460.09671
Internal energy at 298.15 K (Hartree): -460.087335
Enthalpy at 298.15 K (Hartree): -460.086391
Free energy at 298.15 K (Hartree): -460.130317
Heat capacity at 298.15 K (cal/mol K): 34.963
Atomization energy at 0 K (kcal/mol): -1769.3312789991
Atomization energy at 298.15 K (kcal/mol): -1780.334649314
Atomization enthalpy at 298.15 K (kcal/mol): -1791.003557332
Atomization free energy at 298.15 K (kcal/mol): -1640.6530284411