Molecule SMILES: O=C1CC2C3C(CN23)N1
Rotational constants A, B, C (GHz): 3.50568, 1.57556, 1.32227
Dipole moment mu (Debye): 2.685
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 962.2285
Zero-point vibrational energy (Hartree): 0.139392
Internal energy at 0 K (Hartree): -418.002782
Internal energy at 298.15 K (Hartree): -417.996041
Enthalpy at 298.15 K (Hartree): -417.995096
Free energy at 298.15 K (Hartree): -418.03395
Heat capacity at 298.15 K (cal/mol K): 27.415
Atomization energy at 0 K (kcal/mol): -1686.5339764851
Atomization energy at 298.15 K (kcal/mol): -1697.413100018
Atomization enthalpy at 298.15 K (kcal/mol): -1706.895388517
Atomization free energy at 298.15 K (kcal/mol): -1569.5920267541