Molecule SMILES: COC(C)C1CO1
Rotational constants A, B, C (GHz): 4.99069, 1.70418, 1.38476
Dipole moment mu (Debye): 1.5588
Isotropic polarizability alpha (Bohr^3): 60.83
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3415
Electronic spatial extent r2 (Bohr^2): 898.1034
Zero-point vibrational energy (Hartree): 0.146169
Internal energy at 0 K (Hartree): -346.819476
Internal energy at 298.15 K (Hartree): -346.811271
Enthalpy at 298.15 K (Hartree): -346.810327
Free energy at 298.15 K (Hartree): -346.852361
Heat capacity at 298.15 K (cal/mol K): 28.463
Atomization energy at 0 K (kcal/mol): -1539.7364035521
Atomization energy at 298.15 K (kcal/mol): -1549.6962264
Atomization enthalpy at 298.15 K (kcal/mol): -1559.180397426
Atomization free energy at 298.15 K (kcal/mol): -1429.115351978