Molecule SMILES: OC12COCC1NC2=O
Rotational constants A, B, C (GHz): 2.50357, 1.66718, 1.42343
Dipole moment mu (Debye): 3.315
Isotropic polarizability alpha (Bohr^3): 64.66
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 961.267
Zero-point vibrational energy (Hartree): 0.124958
Internal energy at 0 K (Hartree): -475.03888
Internal energy at 298.15 K (Hartree): -475.030971
Enthalpy at 298.15 K (Hartree): -475.030027
Free energy at 298.15 K (Hartree): -475.071405
Heat capacity at 298.15 K (cal/mol K): 29.59
Atomization energy at 0 K (kcal/mol): -1584.7808820991
Atomization energy at 298.15 K (kcal/mol): -1594.037894867
Atomization enthalpy at 298.15 K (kcal/mol): -1602.92781487
Atomization free energy at 298.15 K (kcal/mol): -1475.1720025421