Molecule SMILES: OC12CC1N(C=O)C2=O
Rotational constants A, B, C (GHz): 3.32612, 1.3202, 1.04215
Dipole moment mu (Debye): 5.5775
Isotropic polarizability alpha (Bohr^3): 65.16
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1090.7003
Zero-point vibrational energy (Hartree): 0.099129
Internal energy at 0 K (Hartree): -473.820114
Internal energy at 298.15 K (Hartree): -473.811984
Enthalpy at 298.15 K (Hartree): -473.81104
Free energy at 298.15 K (Hartree): -473.853094
Heat capacity at 298.15 K (cal/mol K): 29.308
Atomization energy at 0 K (kcal/mol): -1447.845868119
Atomization energy at 298.15 K (kcal/mol): -1455.1870959101
Atomization enthalpy at 298.15 K (kcal/mol): -1462.8910239031
Atomization free energy at 298.15 K (kcal/mol): -1351.893466929