Molecule SMILES: CN1CC2C3C1C(=O)N23
Rotational constants A, B, C (GHz): 2.53049, 2.03191, 1.45887
Dipole moment mu (Debye): 3.5717
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 926.2465
Zero-point vibrational energy (Hartree): 0.137287
Internal energy at 0 K (Hartree): -417.97549
Internal energy at 298.15 K (Hartree): -417.968241
Enthalpy at 298.15 K (Hartree): -417.967297
Free energy at 298.15 K (Hartree): -418.007127
Heat capacity at 298.15 K (cal/mol K): 28.254
Atomization energy at 0 K (kcal/mol): -1669.408000857
Atomization energy at 298.15 K (kcal/mol): -1679.968349818
Atomization enthalpy at 298.15 K (kcal/mol): -1689.451265826
Atomization free energy at 298.15 K (kcal/mol): -1552.7603528471