Molecule SMILES: O=CN1CC2NC2C1=O
Rotational constants A, B, C (GHz): 3.26848, 1.45856, 1.11058
Dipole moment mu (Debye): 6.7761
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1047.1931
Zero-point vibrational energy (Hartree): 0.113987
Internal energy at 0 K (Hartree): -453.969706
Internal energy at 298.15 K (Hartree): -453.962244
Enthalpy at 298.15 K (Hartree): -453.9613
Free energy at 298.15 K (Hartree): -454.002065
Heat capacity at 298.15 K (cal/mol K): 27.461
Atomization energy at 0 K (kcal/mol): -1529.445255952
Atomization energy at 298.15 K (kcal/mol): -1538.094212499
Atomization enthalpy at 298.15 K (kcal/mol): -1546.391136497
Atomization free energy at 298.15 K (kcal/mol): -1426.3656075401