Molecule SMILES: O=CC12CNC(=O)C1O2
Rotational constants A, B, C (GHz): 3.85255, 1.20484, 1.06678
Dipole moment mu (Debye): 1.6459
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1084.9629
Zero-point vibrational energy (Hartree): 0.100788
Internal energy at 0 K (Hartree): -473.846365
Internal energy at 298.15 K (Hartree): -473.838811
Enthalpy at 298.15 K (Hartree): -473.837866
Free energy at 298.15 K (Hartree): -473.878721
Heat capacity at 298.15 K (cal/mol K): 27.711
Atomization energy at 0 K (kcal/mol): -1464.318606878
Atomization energy at 298.15 K (kcal/mol): -1472.0212798531
Atomization enthalpy at 298.15 K (kcal/mol): -1479.7245803371
Atomization free energy at 298.15 K (kcal/mol): -1367.974640072