Molecule SMILES: C1C2C3C1C21C=CCN31
Rotational constants A, B, C (GHz): 3.98363, 1.70166, 1.45997
Dipole moment mu (Debye): 1.2274
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 925.7786
Zero-point vibrational energy (Hartree): 0.149454
Internal energy at 0 K (Hartree): -364.697429
Internal energy at 298.15 K (Hartree): -364.691189
Enthalpy at 298.15 K (Hartree): -364.690244
Free energy at 298.15 K (Hartree): -364.727579
Heat capacity at 298.15 K (cal/mol K): 26.996
Atomization energy at 0 K (kcal/mol): -1780.2022449151
Atomization energy at 298.15 K (kcal/mol): -1792.2855582191
Atomization enthalpy at 298.15 K (kcal/mol): -1802.360842723
Atomization free energy at 298.15 K (kcal/mol): -1656.5001407271