Molecule SMILES: O=C1OCC23CC12CO3
Rotational constants A, B, C (GHz): 2.9455, 1.76903, 1.46109
Dipole moment mu (Debye): 2.9781
Isotropic polarizability alpha (Bohr^3): 63.73
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 900.3587
Zero-point vibrational energy (Hartree): 0.113856
Internal energy at 0 K (Hartree): -457.734878
Internal energy at 298.15 K (Hartree): -457.728155
Enthalpy at 298.15 K (Hartree): -457.72721
Free energy at 298.15 K (Hartree): -457.765999
Heat capacity at 298.15 K (cal/mol K): 26.239
Atomization energy at 0 K (kcal/mol): -1542.9636823391
Atomization energy at 298.15 K (kcal/mol): -1552.0769955461
Atomization enthalpy at 298.15 K (kcal/mol): -1560.373292035
Atomization free energy at 298.15 K (kcal/mol): -1439.4673679511