Molecule SMILES: OC1C2C3CN2CC1O3
Rotational constants A, B, C (GHz): 3.08369, 1.80512, 1.70128
Dipole moment mu (Debye): 0.9452
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 875.9915
Zero-point vibrational energy (Hartree): 0.151358
Internal energy at 0 K (Hartree): -439.052518
Internal energy at 298.15 K (Hartree): -439.046191
Enthalpy at 298.15 K (Hartree): -439.045247
Free energy at 298.15 K (Hartree): -439.082814
Heat capacity at 298.15 K (cal/mol K): 27.124
Atomization energy at 0 K (kcal/mol): -1729.6720826901
Atomization energy at 298.15 K (kcal/mol): -1741.699547693
Atomization enthalpy at 298.15 K (kcal/mol): -1751.775459706
Atomization free energy at 298.15 K (kcal/mol): -1605.5495474721