Molecule SMILES: CCNc1cnn(n1)C
Rotational constants A, B, C (GHz): 6.13011, 0.79031, 0.71274
Dipole moment mu (Debye): 1.2985
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1615.8148
Zero-point vibrational energy (Hartree): 0.160465
Internal energy at 0 K (Hartree): -415.39398
Internal energy at 298.15 K (Hartree): -415.384548
Enthalpy at 298.15 K (Hartree): -415.383604
Free energy at 298.15 K (Hartree): -415.429484
Heat capacity at 298.15 K (cal/mol K): 32.975
Atomization energy at 0 K (kcal/mol): -1770.796512514
Atomization energy at 298.15 K (kcal/mol): -1781.763487307
Atomization enthalpy at 298.15 K (kcal/mol): -1792.432395325
Atomization free energy at 298.15 K (kcal/mol): -1642.844289869