Molecule SMILES: CC12NC(CC1=O)C2O
Rotational constants A, B, C (GHz): 2.02827, 1.8114, 1.63985
Dipole moment mu (Debye): 4.6017
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 972.3355
Zero-point vibrational energy (Hartree): 0.147455
Internal energy at 0 K (Hartree): -439.077694
Internal energy at 298.15 K (Hartree): -439.069393
Enthalpy at 298.15 K (Hartree): -439.068449
Free energy at 298.15 K (Hartree): -439.110183
Heat capacity at 298.15 K (cal/mol K): 32.057
Atomization energy at 0 K (kcal/mol): -1745.4702492741
Atomization energy at 298.15 K (kcal/mol): -1756.259011511
Atomization enthalpy at 298.15 K (kcal/mol): -1766.334923524
Atomization free energy at 298.15 K (kcal/mol): -1622.723841293