Molecule SMILES: CC12C3CN1C(=O)C2O3
Rotational constants A, B, C (GHz): 2.6495, 1.76868, 1.64972
Dipole moment mu (Debye): 4.0392
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 905.9445
Zero-point vibrational energy (Hartree): 0.124482
Internal energy at 0 K (Hartree): -437.839206
Internal energy at 298.15 K (Hartree): -437.832085
Enthalpy at 298.15 K (Hartree): -437.831141
Free energy at 298.15 K (Hartree): -437.870546
Heat capacity at 298.15 K (cal/mol K): 27.792
Atomization energy at 0 K (kcal/mol): -1596.159502796
Atomization energy at 298.15 K (kcal/mol): -1605.9116201651
Atomization enthalpy at 298.15 K (kcal/mol): -1614.8015401681
Atomization free energy at 298.15 K (kcal/mol): -1486.063048746