Molecule SMILES: CC12NC1C(=O)C2O
Rotational constants A, B, C (GHz): 3.13036, 1.94895, 1.53951
Dipole moment mu (Debye): 4.5842
Isotropic polarizability alpha (Bohr^3): 61.94
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 855.7856
Zero-point vibrational energy (Hartree): 0.117993
Internal energy at 0 K (Hartree): -399.765832
Internal energy at 298.15 K (Hartree): -399.758299
Enthalpy at 298.15 K (Hartree): -399.757355
Free energy at 298.15 K (Hartree): -399.79752
Heat capacity at 298.15 K (cal/mol K): 28.161
Atomization energy at 0 K (kcal/mol): -1453.964708378
Atomization energy at 298.15 K (kcal/mol): -1462.5691117861
Atomization enthalpy at 298.15 K (kcal/mol): -1470.866663293
Atomization free energy at 298.15 K (kcal/mol): -1353.213745865