Molecule SMILES: Cc1c([nH]nn1)N2CC2
Rotational constants A, B, C (GHz): 2.92479, 1.48003, 1.03138
Dipole moment mu (Debye): 5.1435
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1133.5749
Zero-point vibrational energy (Hartree): 0.136985
Internal energy at 0 K (Hartree): -414.157813
Internal energy at 298.15 K (Hartree): -414.149456
Enthalpy at 298.15 K (Hartree): -414.148512
Free energy at 298.15 K (Hartree): -414.191945
Heat capacity at 298.15 K (cal/mol K): 30.039
Atomization energy at 0 K (kcal/mol): -1622.942214425
Atomization energy at 298.15 K (kcal/mol): -1632.806655905
Atomization enthalpy at 298.15 K (kcal/mol): -1642.289571913
Atomization free energy at 298.15 K (kcal/mol): -1507.500011204