Molecule SMILES: OC(C=O)C1CC(=O)N1
Rotational constants A, B, C (GHz): 4.39285, 0.88303, 0.76822
Dipole moment mu (Debye): 2.0564
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1392.6614
Zero-point vibrational energy (Hartree): 0.122566
Internal energy at 0 K (Hartree): -475.045994
Internal energy at 298.15 K (Hartree): -475.03725
Enthalpy at 298.15 K (Hartree): -475.036306
Free energy at 298.15 K (Hartree): -475.080262
Heat capacity at 298.15 K (cal/mol K): 31.445
Atomization energy at 0 K (kcal/mol): -1589.2449811251
Atomization energy at 298.15 K (kcal/mol): -1597.978023878
Atomization enthalpy at 298.15 K (kcal/mol): -1606.8679438811
Atomization free energy at 298.15 K (kcal/mol): -1480.729849755