Molecule SMILES: OC1CC11C2C3OC1C23
Rotational constants A, B, C (GHz): 3.5158, 1.40144, 1.33096
Dipole moment mu (Debye): 2.3327
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1004.7572
Zero-point vibrational energy (Hartree): 0.135537
Internal energy at 0 K (Hartree): -421.720095
Internal energy at 298.15 K (Hartree): -421.712885
Enthalpy at 298.15 K (Hartree): -421.711941
Free energy at 298.15 K (Hartree): -421.751612
Heat capacity at 298.15 K (cal/mol K): 29.073
Atomization energy at 0 K (kcal/mol): -1670.0204496411
Atomization energy at 298.15 K (kcal/mol): -1680.6058989621
Atomization enthalpy at 298.15 K (kcal/mol): -1690.08881497
Atomization free energy at 298.15 K (kcal/mol): -1553.6576907171