Molecule SMILES: C1C2C3OC4CC13C2O4
Rotational constants A, B, C (GHz): 3.23767, 2.02287, 1.9819
Dipole moment mu (Debye): 2.1011
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 798.0812
Zero-point vibrational energy (Hartree): 0.139644
Internal energy at 0 K (Hartree): -421.754627
Internal energy at 298.15 K (Hartree): -421.749139
Enthalpy at 298.15 K (Hartree): -421.748195
Free energy at 298.15 K (Hartree): -421.784075
Heat capacity at 298.15 K (cal/mol K): 24.583
Atomization energy at 0 K (kcal/mol): -1691.6895904291
Atomization energy at 298.15 K (kcal/mol): -1703.355610248
Atomization enthalpy at 298.15 K (kcal/mol): -1712.838526256
Atomization free energy at 298.15 K (kcal/mol): -1574.028515384