Molecule SMILES: NC1CNC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.02963, 1.40749, 1.00114
Dipole moment mu (Debye): 3.0062
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1126.2585
Zero-point vibrational energy (Hartree): 0.126592
Internal energy at 0 K (Hartree): -471.255281
Internal energy at 298.15 K (Hartree): -471.246933
Enthalpy at 298.15 K (Hartree): -471.245989
Free energy at 298.15 K (Hartree): -471.288731
Heat capacity at 298.15 K (cal/mol K): 30.511
Atomization energy at 0 K (kcal/mol): -1559.699347369
Atomization energy at 298.15 K (kcal/mol): -1568.680256177
Atomization enthalpy at 298.15 K (kcal/mol): -1577.57017618
Atomization free energy at 298.15 K (kcal/mol): -1450.310723471