Molecule SMILES: O=C1NC(CO1)C1CN1
Rotational constants A, B, C (GHz): 3.96946, 1.04451, 0.91242
Dipole moment mu (Debye): 4.652
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1259.2937
Zero-point vibrational energy (Hartree): 0.138401
Internal energy at 0 K (Hartree): -455.162382
Internal energy at 298.15 K (Hartree): -455.154518
Enthalpy at 298.15 K (Hartree): -455.153574
Free energy at 298.15 K (Hartree): -455.195604
Heat capacity at 298.15 K (cal/mol K): 29.058
Atomization energy at 0 K (kcal/mol): -1650.008560122
Atomization energy at 298.15 K (kcal/mol): -1660.182363539
Atomization enthalpy at 298.15 K (kcal/mol): -1669.665279547
Atomization free energy at 298.15 K (kcal/mol): -1534.099490205