Molecule SMILES: O=C1CC2C3OC1OC23
Rotational constants A, B, C (GHz): 3.12847, 1.84509, 1.60895
Dipole moment mu (Debye): 3.5873
Isotropic polarizability alpha (Bohr^3): 62.85
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 850.7806
Zero-point vibrational energy (Hartree): 0.114484
Internal energy at 0 K (Hartree): -457.764746
Internal energy at 298.15 K (Hartree): -457.75849
Enthalpy at 298.15 K (Hartree): -457.757546
Free energy at 298.15 K (Hartree): -457.795458
Heat capacity at 298.15 K (cal/mol K): 25.182
Atomization energy at 0 K (kcal/mol): -1561.7061211511
Atomization energy at 298.15 K (kcal/mol): -1571.1124810611
Atomization enthalpy at 298.15 K (kcal/mol): -1579.4094050591
Atomization free energy at 298.15 K (kcal/mol): -1457.953155582