Molecule SMILES: Cc1cnn(c1)C
Rotational constants A, B, C (GHz): 7.14287, 2.00998, 1.60029
Dipole moment mu (Debye): 2.2288
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 780.9089
Zero-point vibrational energy (Hartree): 0.126236
Internal energy at 0 K (Hartree): -304.726439
Internal energy at 298.15 K (Hartree): -304.719229
Enthalpy at 298.15 K (Hartree): -304.718285
Free energy at 298.15 K (Hartree): -304.758379
Heat capacity at 298.15 K (cal/mol K): 24.805
Atomization energy at 0 K (kcal/mol): -1457.498211557
Atomization energy at 298.15 K (kcal/mol): -1466.305300372
Atomization enthalpy at 298.15 K (kcal/mol): -1474.603479388
Atomization free energy at 298.15 K (kcal/mol): -1359.550959256