Molecule SMILES: CCc1c[nH]nc1N
Rotational constants A, B, C (GHz): 3.25676, 1.78883, 1.25869
Dipole moment mu (Debye): 1.7545
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 979.7626
Zero-point vibrational energy (Hartree): 0.14419
Internal energy at 0 K (Hartree): -360.070495
Internal energy at 298.15 K (Hartree): -360.062351
Enthalpy at 298.15 K (Hartree): -360.061407
Free energy at 298.15 K (Hartree): -360.103066
Heat capacity at 298.15 K (cal/mol K): 30.105
Atomization energy at 0 K (kcal/mol): -1620.601605855
Atomization energy at 298.15 K (kcal/mol): -1630.599706752
Atomization enthalpy at 298.15 K (kcal/mol): -1640.083250269
Atomization free energy at 298.15 K (kcal/mol): -1506.9296055231