Molecule SMILES: N=C1CN=C2C3CC3N12
Rotational constants A, B, C (GHz): 3.19344, 1.72611, 1.25315
Dipole moment mu (Debye): 1.7839
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 980.2066
Zero-point vibrational energy (Hartree): 0.126808
Internal energy at 0 K (Hartree): -396.890297
Internal energy at 298.15 K (Hartree): -396.883507
Enthalpy at 298.15 K (Hartree): -396.882563
Free energy at 298.15 K (Hartree): -396.921569
Heat capacity at 298.15 K (cal/mol K): 26.917
Atomization energy at 0 K (kcal/mol): -1604.020308039
Atomization energy at 298.15 K (kcal/mol): -1613.980130887
Atomization enthalpy at 298.15 K (kcal/mol): -1622.87005089
Atomization free energy at 298.15 K (kcal/mol): -1493.777016883