Molecule SMILES: O=C1OC23CC(OC2)C13
Rotational constants A, B, C (GHz): 3.65355, 1.45544, 1.4228
Dipole moment mu (Debye): 3.5602
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 930.9666
Zero-point vibrational energy (Hartree): 0.113264
Internal energy at 0 K (Hartree): -457.669676
Internal energy at 298.15 K (Hartree): -457.663291
Enthalpy at 298.15 K (Hartree): -457.662347
Free energy at 298.15 K (Hartree): -457.700376
Heat capacity at 298.15 K (cal/mol K): 25.925
Atomization energy at 0 K (kcal/mol): -1502.0488405211
Atomization energy at 298.15 K (kcal/mol): -1511.3742517701
Atomization enthalpy at 298.15 K (kcal/mol): -1519.6711757681
Atomization free energy at 298.15 K (kcal/mol): -1398.2883448441