Molecule SMILES: O=C1N2CC2C2CN12
Rotational constants A, B, C (GHz): 3.12532, 2.92771, 1.86655
Dipole moment mu (Debye): 4.8078
Isotropic polarizability alpha (Bohr^3): 60.09
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 709.0591
Zero-point vibrational energy (Hartree): 0.10933
Internal energy at 0 K (Hartree): -378.68899
Internal energy at 298.15 K (Hartree): -378.683138
Enthalpy at 298.15 K (Hartree): -378.682194
Free energy at 298.15 K (Hartree): -378.718808
Heat capacity at 298.15 K (cal/mol K): 23.076
Atomization energy at 0 K (kcal/mol): -1393.817343219
Atomization energy at 298.15 K (kcal/mol): -1402.588036512
Atomization enthalpy at 298.15 K (kcal/mol): -1410.292592014
Atomization free energy at 298.15 K (kcal/mol): -1298.526336515