Molecule SMILES: CC(=O)C1C2NC(=O)C12
Rotational constants A, B, C (GHz): 2.77012, 1.36385, 1.27459
Dipole moment mu (Debye): 4.7148
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1060.5414
Zero-point vibrational energy (Hartree): 0.12321
Internal energy at 0 K (Hartree): -437.89343
Internal energy at 298.15 K (Hartree): -437.885127
Enthalpy at 298.15 K (Hartree): -437.884183
Free energy at 298.15 K (Hartree): -437.927401
Heat capacity at 298.15 K (cal/mol K): 30.195
Atomization energy at 0 K (kcal/mol): -1630.1855508121
Atomization energy at 298.15 K (kcal/mol): -1639.195952543
Atomization enthalpy at 298.15 K (kcal/mol): -1648.085872546
Atomization free energy at 298.15 K (kcal/mol): -1521.740072941