Molecule SMILES: CC1OCC(=O)NC1=O
Rotational constants A, B, C (GHz): 2.9191, 1.4245, 0.99321
Dipole moment mu (Debye): 1.9189
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1138.3113
Zero-point vibrational energy (Hartree): 0.124694
Internal energy at 0 K (Hartree): -475.095958
Internal energy at 298.15 K (Hartree): -475.087829
Enthalpy at 298.15 K (Hartree): -475.086885
Free energy at 298.15 K (Hartree): -475.129005
Heat capacity at 298.15 K (cal/mol K): 29.994
Atomization energy at 0 K (kcal/mol): -1620.5978408011
Atomization energy at 298.15 K (kcal/mol): -1629.7168015891
Atomization enthalpy at 298.15 K (kcal/mol): -1638.6067215921
Atomization free energy at 298.15 K (kcal/mol): -1511.3165209421