Molecule SMILES: C1C2C1C13CC21OCO3
Rotational constants A, B, C (GHz): 3.47476, 1.68873, 1.66946
Dipole moment mu (Debye): 1.2517
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 882.362
Zero-point vibrational energy (Hartree): 0.136596
Internal energy at 0 K (Hartree): -421.721386
Internal energy at 298.15 K (Hartree): -421.714756
Enthalpy at 298.15 K (Hartree): -421.713812
Free energy at 298.15 K (Hartree): -421.751961
Heat capacity at 298.15 K (cal/mol K): 27.689
Atomization energy at 0 K (kcal/mol): -1670.8305637601
Atomization energy at 298.15 K (kcal/mol): -1681.7799683011
Atomization enthalpy at 298.15 K (kcal/mol): -1691.2628843091
Atomization free energy at 298.15 K (kcal/mol): -1553.8766913581