Molecule SMILES: N=C1OC(=O)C2NCC12
Rotational constants A, B, C (GHz): 2.36252, 1.98926, 1.20136
Dipole moment mu (Debye): 3.5302
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 985.3128
Zero-point vibrational energy (Hartree): 0.114975
Internal energy at 0 K (Hartree): -453.966442
Internal energy at 298.15 K (Hartree): -453.959408
Enthalpy at 298.15 K (Hartree): -453.958464
Free energy at 298.15 K (Hartree): -453.998302
Heat capacity at 298.15 K (cal/mol K): 26.712
Atomization energy at 0 K (kcal/mol): -1527.397066576
Atomization energy at 298.15 K (kcal/mol): -1536.314596975
Atomization enthalpy at 298.15 K (kcal/mol): -1544.611520973
Atomization free energy at 298.15 K (kcal/mol): -1424.004291173