Molecule SMILES: CCN=c1occ(o1)N
Rotational constants A, B, C (GHz): 6.07529, 0.81966, 0.73405
Dipole moment mu (Debye): 2.671
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1540.3529
Zero-point vibrational energy (Hartree): 0.13505
Internal energy at 0 K (Hartree): -455.155461
Internal energy at 298.15 K (Hartree): -455.146327
Enthalpy at 298.15 K (Hartree): -455.145383
Free energy at 298.15 K (Hartree): -455.190579
Heat capacity at 298.15 K (cal/mol K): 32.499
Atomization energy at 0 K (kcal/mol): -1645.6655703331
Atomization energy at 298.15 K (kcal/mol): -1655.04243732
Atomization enthalpy at 298.15 K (kcal/mol): -1664.525353328
Atomization free energy at 298.15 K (kcal/mol): -1530.94625748