Molecule SMILES: N#CC1N2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.36566, 1.61402, 1.39853
Dipole moment mu (Debye): 3.7979
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 925.1969
Zero-point vibrational energy (Hartree): 0.113498
Internal energy at 0 K (Hartree): -379.553942
Internal energy at 298.15 K (Hartree): -379.547205
Enthalpy at 298.15 K (Hartree): -379.546261
Free energy at 298.15 K (Hartree): -379.585022
Heat capacity at 298.15 K (cal/mol K): 26.605
Atomization energy at 0 K (kcal/mol): -1541.901309602
Atomization energy at 298.15 K (kcal/mol): -1551.006465192
Atomization enthalpy at 298.15 K (kcal/mol): -1559.30338919
Atomization free energy at 298.15 K (kcal/mol): -1438.531124523