Molecule SMILES: CCc1c(cn[nH]1)N
Rotational constants A, B, C (GHz): 3.08456, 1.82644, 1.24916
Dipole moment mu (Debye): 2.3345
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 986.8664
Zero-point vibrational energy (Hartree): 0.144075
Internal energy at 0 K (Hartree): -360.064178
Internal energy at 298.15 K (Hartree): -360.055799
Enthalpy at 298.15 K (Hartree): -360.054855
Free energy at 298.15 K (Hartree): -360.097738
Heat capacity at 298.15 K (cal/mol K): 29.963
Atomization energy at 0 K (kcal/mol): -1616.6376315021
Atomization energy at 298.15 K (kcal/mol): -1626.488267784
Atomization enthalpy at 298.15 K (kcal/mol): -1635.971811301
Atomization free energy at 298.15 K (kcal/mol): -1503.586237571