Molecule SMILES: OCC(=N)N1CC(=O)C1
Rotational constants A, B, C (GHz): 4.78887, 0.85225, 0.73831
Dipole moment mu (Debye): 2.1965
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1453.1309
Zero-point vibrational energy (Hartree): 0.134422
Internal energy at 0 K (Hartree): -455.138073
Internal energy at 298.15 K (Hartree): -455.129127
Enthalpy at 298.15 K (Hartree): -455.128182
Free energy at 298.15 K (Hartree): -455.172585
Heat capacity at 298.15 K (cal/mol K): 32.064
Atomization energy at 0 K (kcal/mol): -1634.754443841
Atomization energy at 298.15 K (kcal/mol): -1644.24928252
Atomization enthalpy at 298.15 K (kcal/mol): -1653.731571019
Atomization free energy at 298.15 K (kcal/mol): -1519.6548605341