Molecule SMILES: C1CNCC(=NO)C1=O
Rotational constants A, B, C (GHz): 2.6485, 1.42447, 1.03092
Dipole moment mu (Debye): 2.4528
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1146.9525
Zero-point vibrational energy (Hartree): 0.136938
Internal energy at 0 K (Hartree): -455.111693
Internal energy at 298.15 K (Hartree): -455.10342
Enthalpy at 298.15 K (Hartree): -455.102476
Free energy at 298.15 K (Hartree): -455.144885
Heat capacity at 298.15 K (cal/mol K): 31.104
Atomization energy at 0 K (kcal/mol): -1618.200756421
Atomization energy at 298.15 K (kcal/mol): -1628.117908657
Atomization enthalpy at 298.15 K (kcal/mol): -1637.600824665
Atomization free energy at 298.15 K (kcal/mol): -1502.272861234