Molecule SMILES: CC1COC2C3OC2C13
Rotational constants A, B, C (GHz): 2.96183, 1.67941, 1.36255
Dipole moment mu (Debye): 2.157
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 992.5204
Zero-point vibrational energy (Hartree): 0.160797
Internal energy at 0 K (Hartree): -422.961258
Internal energy at 298.15 K (Hartree): -422.954085
Enthalpy at 298.15 K (Hartree): -422.95314
Free energy at 298.15 K (Hartree): -422.992613
Heat capacity at 298.15 K (cal/mol K): 29.161
Atomization energy at 0 K (kcal/mol): -1821.0097826941
Atomization energy at 298.15 K (kcal/mol): -1833.3955553361
Atomization enthalpy at 298.15 K (kcal/mol): -1844.063835845
Atomization free energy at 298.15 K (kcal/mol): -1691.17440554