Molecule SMILES: COC1CC(=O)C1OC
Rotational constants A, B, C (GHz): 2.35448, 1.26944, 0.94381
Dipole moment mu (Debye): 2.8711
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1306.5305
Zero-point vibrational energy (Hartree): 0.155836
Internal energy at 0 K (Hartree): -460.135503
Internal energy at 298.15 K (Hartree): -460.125648
Enthalpy at 298.15 K (Hartree): -460.124704
Free energy at 298.15 K (Hartree): -460.170844
Heat capacity at 298.15 K (cal/mol K): 34.503
Atomization energy at 0 K (kcal/mol): -1793.6742356361
Atomization energy at 298.15 K (kcal/mol): -1804.376401631
Atomization enthalpy at 298.15 K (kcal/mol): -1815.045309649
Atomization free energy at 298.15 K (kcal/mol): -1666.0840856841