Molecule SMILES: CC(=O)N1CCC1=O
Rotational constants A, B, C (GHz): 3.3523, 1.89753, 1.23993
Dipole moment mu (Debye): 2.0093
Isotropic polarizability alpha (Bohr^3): 64.06
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 933.8659
Zero-point vibrational energy (Hartree): 0.118015
Internal energy at 0 K (Hartree): -399.861527
Internal energy at 298.15 K (Hartree): -399.853499
Enthalpy at 298.15 K (Hartree): -399.852554
Free energy at 298.15 K (Hartree): -399.894823
Heat capacity at 298.15 K (cal/mol K): 27.702
Atomization energy at 0 K (kcal/mol): -1514.0141821331
Atomization energy at 298.15 K (kcal/mol): -1522.307968586
Atomization enthalpy at 298.15 K (kcal/mol): -1530.604892584
Atomization free energy at 298.15 K (kcal/mol): -1414.272254092