Molecule SMILES: CCc1cccn1CC
Rotational constants A, B, C (GHz): 1.81353, 1.71839, 0.99348
Dipole moment mu (Debye): 2.0205
Isotropic polarizability alpha (Bohr^3): 90.06
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1286.1535
Zero-point vibrational energy (Hartree): 0.194917
Internal energy at 0 K (Hartree): -367.259252
Internal energy at 298.15 K (Hartree): -367.249673
Enthalpy at 298.15 K (Hartree): -367.248729
Free energy at 298.15 K (Hartree): -367.293945
Heat capacity at 298.15 K (cal/mol K): 35.747
Atomization energy at 0 K (kcal/mol): -2132.065993994
Atomization energy at 298.15 K (kcal/mol): -2145.608265723
Atomization enthalpy at 298.15 K (kcal/mol): -2158.056161756
Atomization free energy at 298.15 K (kcal/mol): -1984.472739649