Molecule SMILES: CCC(=O)N1CCC1=O
Rotational constants A, B, C (GHz): 3.03383, 1.17389, 0.86458
Dipole moment mu (Debye): 1.8908
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1328.9902
Zero-point vibrational energy (Hartree): 0.146504
Internal energy at 0 K (Hartree): -439.150618
Internal energy at 298.15 K (Hartree): -439.141271
Enthalpy at 298.15 K (Hartree): -439.140326
Free energy at 298.15 K (Hartree): -439.186113
Heat capacity at 298.15 K (cal/mol K): 32.596
Atomization energy at 0 K (kcal/mol): -1791.2307155901
Atomization energy at 298.15 K (kcal/mol): -1801.363103413
Atomization enthalpy at 298.15 K (kcal/mol): -1811.438387917
Atomization free energy at 298.15 K (kcal/mol): -1670.370599663