Molecule SMILES: O=C1C2OC3CC2C13
Rotational constants A, B, C (GHz): 4.79774, 2.10352, 1.94628
Dipole moment mu (Debye): 3.2803
Isotropic polarizability alpha (Bohr^3): 60.63
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 706.3687
Zero-point vibrational energy (Hartree): 0.108986
Internal energy at 0 K (Hartree): -382.500556
Internal energy at 298.15 K (Hartree): -382.495087
Enthalpy at 298.15 K (Hartree): -382.494143
Free energy at 298.15 K (Hartree): -382.530008
Heat capacity at 298.15 K (cal/mol K): 22.25
Atomization energy at 0 K (kcal/mol): -1436.4484221521
Atomization energy at 298.15 K (kcal/mol): -1445.460078901
Atomization enthalpy at 298.15 K (kcal/mol): -1453.164634403
Atomization free energy at 298.15 K (kcal/mol): -1341.28793732