Molecule SMILES: CCn1c(cc(n1)N)N
Rotational constants A, B, C (GHz): 2.65966, 1.30685, 0.95262
Dipole moment mu (Debye): 2.9875
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.1837
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1269.1359
Zero-point vibrational energy (Hartree): 0.160795
Internal energy at 0 K (Hartree): -415.410459
Internal energy at 298.15 K (Hartree): -415.4009
Enthalpy at 298.15 K (Hartree): -415.399956
Free energy at 298.15 K (Hartree): -415.445413
Heat capacity at 298.15 K (cal/mol K): 35.244
Atomization energy at 0 K (kcal/mol): -1781.137233325
Atomization energy at 298.15 K (kcal/mol): -1792.024514475
Atomization enthalpy at 298.15 K (kcal/mol): -1802.693422493
Atomization free energy at 298.15 K (kcal/mol): -1652.83988073