Molecule SMILES: COC(C)C12CC1OC2
Rotational constants A, B, C (GHz): 2.93469, 1.11665, 1.00722
Dipole moment mu (Debye): 2.7945
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1300.4045
Zero-point vibrational energy (Hartree): 0.180484
Internal energy at 0 K (Hartree): -424.168718
Internal energy at 298.15 K (Hartree): -424.159167
Enthalpy at 298.15 K (Hartree): -424.158223
Free energy at 298.15 K (Hartree): -424.203582
Heat capacity at 298.15 K (cal/mol K): 35.047
Atomization energy at 0 K (kcal/mol): -1950.8501799201
Atomization energy at 298.15 K (kcal/mol): -1963.5208416481
Atomization enthalpy at 298.15 K (kcal/mol): -1975.375741676
Atomization free energy at 298.15 K (kcal/mol): -1809.8457700751