Molecule SMILES: CCc1c(c(n[nH]1)N)N
Rotational constants A, B, C (GHz): 2.91, 1.23075, 0.93665
Dipole moment mu (Debye): 2.746
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.1843
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1284.3006
Zero-point vibrational energy (Hartree): 0.160812
Internal energy at 0 K (Hartree): -415.409419
Internal energy at 298.15 K (Hartree): -415.399555
Enthalpy at 298.15 K (Hartree): -415.398611
Free energy at 298.15 K (Hartree): -415.44453
Heat capacity at 298.15 K (cal/mol K): 35.824
Atomization energy at 0 K (kcal/mol): -1780.4846239651
Atomization energy at 298.15 K (kcal/mol): -1791.1805148701
Atomization enthalpy at 298.15 K (kcal/mol): -1801.8494228881
Atomization free energy at 298.15 K (kcal/mol): -1652.285790283