Molecule SMILES: CC1(C=O)C2CC(=O)N12
Rotational constants A, B, C (GHz): 3.73063, 1.14328, 1.095
Dipole moment mu (Debye): 3.4993
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1126.1657
Zero-point vibrational energy (Hartree): 0.122079
Internal energy at 0 K (Hartree): -437.875787
Internal energy at 298.15 K (Hartree): -437.867396
Enthalpy at 298.15 K (Hartree): -437.866452
Free energy at 298.15 K (Hartree): -437.909008
Heat capacity at 298.15 K (cal/mol K): 30.713
Atomization energy at 0 K (kcal/mol): -1619.1144095251
Atomization energy at 298.15 K (kcal/mol): -1628.069590464
Atomization enthalpy at 298.15 K (kcal/mol): -1636.959510467
Atomization free energy at 298.15 K (kcal/mol): -1510.198299904