Molecule SMILES: O=C1CC2NCC2O1
Rotational constants A, B, C (GHz): 4.44001, 1.85868, 1.57135
Dipole moment mu (Debye): 5.1022
Isotropic polarizability alpha (Bohr^3): 60.59
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 813.0746
Zero-point vibrational energy (Hartree): 0.121225
Internal energy at 0 K (Hartree): -399.820738
Internal energy at 298.15 K (Hartree): -399.814444
Enthalpy at 298.15 K (Hartree): -399.8135
Free energy at 298.15 K (Hartree): -399.851404
Heat capacity at 298.15 K (cal/mol K): 24.175
Atomization energy at 0 K (kcal/mol): -1488.418717532
Atomization energy at 298.15 K (kcal/mol): -1497.800604591
Atomization enthalpy at 298.15 K (kcal/mol): -1506.098156098
Atomization free energy at 298.15 K (kcal/mol): -1387.0264408211