Molecule SMILES: COCC1OC2C(C)C12
Rotational constants A, B, C (GHz): 3.1303, 0.98202, 0.88456
Dipole moment mu (Debye): 1.2145
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1423.5272
Zero-point vibrational energy (Hartree): 0.181187
Internal energy at 0 K (Hartree): -424.165795
Internal energy at 298.15 K (Hartree): -424.156366
Enthalpy at 298.15 K (Hartree): -424.155422
Free energy at 298.15 K (Hartree): -424.20068
Heat capacity at 298.15 K (cal/mol K): 34.472
Atomization energy at 0 K (kcal/mol): -1949.0159711131
Atomization energy at 298.15 K (kcal/mol): -1961.763188939
Atomization enthalpy at 298.15 K (kcal/mol): -1973.618088967
Atomization free energy at 298.15 K (kcal/mol): -1808.024738957