Molecule SMILES: Cc1c[nH]c2c1CCN2
Rotational constants A, B, C (GHz): 3.04072, 1.51316, 1.03667
Dipole moment mu (Debye): 1.3966
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.1676
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1158.0693
Zero-point vibrational energy (Hartree): 0.162452
Internal energy at 0 K (Hartree): -382.102538
Internal energy at 298.15 K (Hartree): -382.09436
Enthalpy at 298.15 K (Hartree): -382.093415
Free energy at 298.15 K (Hartree): -382.135082
Heat capacity at 298.15 K (cal/mol K): 31.5
Atomization energy at 0 K (kcal/mol): -1885.464997138
Atomization energy at 298.15 K (kcal/mol): -1897.2201232351
Atomization enthalpy at 298.15 K (kcal/mol): -1907.888403744
Atomization free energy at 298.15 K (kcal/mol): -1756.271561691