Molecule SMILES: C1CC11N=C2CC3C1N23
Rotational constants A, B, C (GHz): 4.26013, 1.51739, 1.38591
Dipole moment mu (Debye): 2.0838
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 960.4403
Zero-point vibrational energy (Hartree): 0.137052
Internal energy at 0 K (Hartree): -380.751532
Internal energy at 298.15 K (Hartree): -380.744946
Enthalpy at 298.15 K (Hartree): -380.744002
Free energy at 298.15 K (Hartree): -380.782194
Heat capacity at 298.15 K (cal/mol K): 27.397
Atomization energy at 0 K (kcal/mol): -1665.548192998
Atomization energy at 298.15 K (kcal/mol): -1676.5252079351
Atomization enthalpy at 298.15 K (kcal/mol): -1686.008123943
Atomization free energy at 298.15 K (kcal/mol): -1548.544747385