Molecule SMILES: OC1CNC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.25146, 1.38468, 1.08686
Dipole moment mu (Debye): 3.4492
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1085.8281
Zero-point vibrational energy (Hartree): 0.138559
Internal energy at 0 K (Hartree): -455.154334
Internal energy at 298.15 K (Hartree): -455.146529
Enthalpy at 298.15 K (Hartree): -455.145584
Free energy at 298.15 K (Hartree): -455.186524
Heat capacity at 298.15 K (cal/mol K): 30.276
Atomization energy at 0 K (kcal/mol): -1644.9583676901
Atomization energy at 298.15 K (kcal/mol): -1655.169194138
Atomization enthalpy at 298.15 K (kcal/mol): -1664.651482637
Atomization free energy at 298.15 K (kcal/mol): -1528.401708485