Molecule SMILES: N=COC1CNCC1=O
Rotational constants A, B, C (GHz): 3.47368, 1.10047, 0.87591
Dipole moment mu (Debye): 4.2202
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1288.554
Zero-point vibrational energy (Hartree): 0.136327
Internal energy at 0 K (Hartree): -455.14699
Internal energy at 298.15 K (Hartree): -455.138435
Enthalpy at 298.15 K (Hartree): -455.137491
Free energy at 298.15 K (Hartree): -455.181122
Heat capacity at 298.15 K (cal/mol K): 30.727
Atomization energy at 0 K (kcal/mol): -1640.349941594
Atomization energy at 298.15 K (kcal/mol): -1650.090136292
Atomization enthalpy at 298.15 K (kcal/mol): -1659.5730523
Atomization free energy at 298.15 K (kcal/mol): -1525.0119048671