Molecule SMILES: O=C1CC23CC12OCO3
Rotational constants A, B, C (GHz): 2.86601, 1.7751, 1.56372
Dipole moment mu (Debye): 2.4487
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 883.894
Zero-point vibrational energy (Hartree): 0.112459
Internal energy at 0 K (Hartree): -457.712903
Internal energy at 298.15 K (Hartree): -457.70604
Enthalpy at 298.15 K (Hartree): -457.705096
Free energy at 298.15 K (Hartree): -457.744228
Heat capacity at 298.15 K (cal/mol K): 26.942
Atomization energy at 0 K (kcal/mol): -1529.1741720641
Atomization energy at 298.15 K (kcal/mol): -1538.1996340111
Atomization enthalpy at 298.15 K (kcal/mol): -1546.496558009
Atomization free energy at 298.15 K (kcal/mol): -1425.8058695121