Molecule SMILES: OC1CN2N=CC=C12
Rotational constants A, B, C (GHz): 5.08711, 1.79739, 1.41683
Dipole moment mu (Debye): 1.3183
Isotropic polarizability alpha (Bohr^3): 64.26
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 835.2701
Zero-point vibrational energy (Hartree): 0.109807
Internal energy at 0 K (Hartree): -378.696417
Internal energy at 298.15 K (Hartree): -378.690051
Enthalpy at 298.15 K (Hartree): -378.689107
Free energy at 298.15 K (Hartree): -378.727091
Heat capacity at 298.15 K (cal/mol K): 23.948
Atomization energy at 0 K (kcal/mol): -1398.477852562
Atomization energy at 298.15 K (kcal/mol): -1406.926006229
Atomization enthalpy at 298.15 K (kcal/mol): -1414.630561731
Atomization free energy at 298.15 K (kcal/mol): -1303.723993562