Molecule SMILES: OCC(=N)N1CCC1=O
Rotational constants A, B, C (GHz): 3.01325, 1.189, 0.86652
Dipole moment mu (Debye): 3.0844
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1283.6218
Zero-point vibrational energy (Hartree): 0.135385
Internal energy at 0 K (Hartree): -455.160135
Internal energy at 298.15 K (Hartree): -455.151044
Enthalpy at 298.15 K (Hartree): -455.1501
Free energy at 298.15 K (Hartree): -455.194685
Heat capacity at 298.15 K (cal/mol K): 32.099
Atomization energy at 0 K (kcal/mol): -1648.598547399
Atomization energy at 298.15 K (kcal/mol): -1658.0023972731
Atomization enthalpy at 298.15 K (kcal/mol): -1667.485313281
Atomization free energy at 298.15 K (kcal/mol): -1533.522809434