Molecule SMILES: CCCc1cccn1C
Rotational constants A, B, C (GHz): 3.13455, 1.01413, 0.82113
Dipole moment mu (Debye): 2.001
Isotropic polarizability alpha (Bohr^3): 90.39
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1481.1821
Zero-point vibrational energy (Hartree): 0.194577
Internal energy at 0 K (Hartree): -367.258067
Internal energy at 298.15 K (Hartree): -367.24819
Enthalpy at 298.15 K (Hartree): -367.247246
Free energy at 298.15 K (Hartree): -367.294201
Heat capacity at 298.15 K (cal/mol K): 35.789
Atomization energy at 0 K (kcal/mol): -2131.322395829
Atomization energy at 298.15 K (kcal/mol): -2144.6776698761
Atomization enthalpy at 298.15 K (kcal/mol): -2157.125565909
Atomization free energy at 298.15 K (kcal/mol): -1984.6333819531