Molecule SMILES: OC1(CC=O)CNC1=O
Rotational constants A, B, C (GHz): 2.68488, 1.37171, 1.17982
Dipole moment mu (Debye): 4.6982
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1078.2508
Zero-point vibrational energy (Hartree): 0.122417
Internal energy at 0 K (Hartree): -475.04689
Internal energy at 298.15 K (Hartree): -475.038045
Enthalpy at 298.15 K (Hartree): -475.037101
Free energy at 298.15 K (Hartree): -475.080902
Heat capacity at 298.15 K (cal/mol K): 31.657
Atomization energy at 0 K (kcal/mol): -1589.8072291891
Atomization energy at 298.15 K (kcal/mol): -1598.476893533
Atomization enthalpy at 298.15 K (kcal/mol): -1607.366813536
Atomization free energy at 298.15 K (kcal/mol): -1481.131455515