Molecule SMILES: CCC(=O)C(=O)C1CN1
Rotational constants A, B, C (GHz): 4.24092, 0.88063, 0.77752
Dipole moment mu (Debye): 1.6484
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0895
HOMO-LUMO gap (Hartree): 0.1573
Electronic spatial extent r2 (Bohr^2): 1490.4301
Zero-point vibrational energy (Hartree): 0.145686
Internal energy at 0 K (Hartree): -439.092744
Internal energy at 298.15 K (Hartree): -439.083086
Enthalpy at 298.15 K (Hartree): -439.082142
Free energy at 298.15 K (Hartree): -439.128724
Heat capacity at 298.15 K (cal/mol K): 33.49
Atomization energy at 0 K (kcal/mol): -1754.9142597241
Atomization energy at 298.15 K (kcal/mol): -1764.851492248
Atomization enthalpy at 298.15 K (kcal/mol): -1774.927404261
Atomization free energy at 298.15 K (kcal/mol): -1634.358485662