Molecule SMILES: CC1(O)CNC(=O)C1=O
Rotational constants A, B, C (GHz): 2.566, 1.53037, 1.21045
Dipole moment mu (Debye): 4.2526
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0745
HOMO-LUMO gap (Hartree): 0.1668
Electronic spatial extent r2 (Bohr^2): 1044.78
Zero-point vibrational energy (Hartree): 0.123583
Internal energy at 0 K (Hartree): -475.073375
Internal energy at 298.15 K (Hartree): -475.064746
Enthalpy at 298.15 K (Hartree): -475.063802
Free energy at 298.15 K (Hartree): -475.106594
Heat capacity at 298.15 K (cal/mol K): 32.021
Atomization energy at 0 K (kcal/mol): -1606.4268050541
Atomization energy at 298.15 K (kcal/mol): -1615.232011342
Atomization enthalpy at 298.15 K (kcal/mol): -1624.121931345
Atomization free energy at 298.15 K (kcal/mol): -1497.253416743