Molecule SMILES: CC1CC(C=O)C(=O)N1
Rotational constants A, B, C (GHz): 2.28016, 1.39369, 0.96711
Dipole moment mu (Debye): 4.0359
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1229.5495
Zero-point vibrational energy (Hartree): 0.147596
Internal energy at 0 K (Hartree): -439.150593
Internal energy at 298.15 K (Hartree): -439.141787
Enthalpy at 298.15 K (Hartree): -439.140843
Free energy at 298.15 K (Hartree): -439.184852
Heat capacity at 298.15 K (cal/mol K): 32.045
Atomization energy at 0 K (kcal/mol): -1791.2150278651
Atomization energy at 298.15 K (kcal/mol): -1801.6868980571
Atomization enthalpy at 298.15 K (kcal/mol): -1811.7628100701
Atomization free energy at 298.15 K (kcal/mol): -1669.579310814