Molecule SMILES: O=C1OC2C3CC12CO3
Rotational constants A, B, C (GHz): 3.71203, 1.47529, 1.44963
Dipole moment mu (Debye): 3.5005
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 918.3705
Zero-point vibrational energy (Hartree): 0.113539
Internal energy at 0 K (Hartree): -457.671485
Internal energy at 298.15 K (Hartree): -457.665078
Enthalpy at 298.15 K (Hartree): -457.664134
Free energy at 298.15 K (Hartree): -457.7022
Heat capacity at 298.15 K (cal/mol K): 25.812
Atomization energy at 0 K (kcal/mol): -1503.1840043021
Atomization energy at 298.15 K (kcal/mol): -1512.495610353
Atomization enthalpy at 298.15 K (kcal/mol): -1520.792534351
Atomization free energy at 298.15 K (kcal/mol): -1399.43292126