Molecule SMILES: O=C1CC2C3CC(=C1)N23
Rotational constants A, B, C (GHz): 3.85612, 1.54639, 1.26505
Dipole moment mu (Debye): 4.1996
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 969.3102
Zero-point vibrational energy (Hartree): 0.125744
Internal energy at 0 K (Hartree): -400.687871
Internal energy at 298.15 K (Hartree): -400.681209
Enthalpy at 298.15 K (Hartree): -400.680264
Free energy at 298.15 K (Hartree): -400.718913
Heat capacity at 298.15 K (cal/mol K): 26.82
Atomization energy at 0 K (kcal/mol): -1637.871281044
Atomization energy at 298.15 K (kcal/mol): -1647.9120525531
Atomization enthalpy at 298.15 K (kcal/mol): -1656.801345047
Atomization free energy at 298.15 K (kcal/mol): -1527.843852984