Molecule SMILES: CC(=O)N1CCC(O)C1
Rotational constants A, B, C (GHz): 3.06161, 1.13239, 0.96553
Dipole moment mu (Debye): 3.4809
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1280.4418
Zero-point vibrational energy (Hartree): 0.170852
Internal energy at 0 K (Hartree): -440.328691
Internal energy at 298.15 K (Hartree): -440.31918
Enthalpy at 298.15 K (Hartree): -440.318236
Free energy at 298.15 K (Hartree): -440.36362
Heat capacity at 298.15 K (cal/mol K): 34.387
Atomization energy at 0 K (kcal/mol): -1902.630505833
Atomization energy at 298.15 K (kcal/mol): -1914.4370876681
Atomization enthalpy at 298.15 K (kcal/mol): -1925.698991691
Atomization free energy at 298.15 K (kcal/mol): -1768.04425804