Molecule SMILES: CC1NC(=O)C(CO)=C1
Rotational constants A, B, C (GHz): 2.35364, 1.31589, 0.89021
Dipole moment mu (Debye): 2.6711
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1299.3771
Zero-point vibrational energy (Hartree): 0.147204
Internal energy at 0 K (Hartree): -439.134964
Internal energy at 298.15 K (Hartree): -439.12565
Enthalpy at 298.15 K (Hartree): -439.124706
Free energy at 298.15 K (Hartree): -439.16954
Heat capacity at 298.15 K (cal/mol K): 33.604
Atomization energy at 0 K (kcal/mol): -1781.4076897041
Atomization energy at 298.15 K (kcal/mol): -1791.560785324
Atomization enthalpy at 298.15 K (kcal/mol): -1801.636697337
Atomization free energy at 298.15 K (kcal/mol): -1659.970893006