Molecule SMILES: CC1C=CN2N=CC=C12
Rotational constants A, B, C (GHz): 3.30588, 1.65597, 1.17223
Dipole moment mu (Debye): 2.7345
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1033.2742
Zero-point vibrational energy (Hartree): 0.139141
Internal energy at 0 K (Hartree): -380.90203
Internal energy at 298.15 K (Hartree): -380.89497
Enthalpy at 298.15 K (Hartree): -380.894026
Free energy at 298.15 K (Hartree): -380.933429
Heat capacity at 298.15 K (cal/mol K): 27.874
Atomization energy at 0 K (kcal/mol): -1759.98704248
Atomization energy at 298.15 K (kcal/mol): -1770.666618151
Atomization enthalpy at 298.15 K (kcal/mol): -1780.149534159
Atomization free energy at 298.15 K (kcal/mol): -1643.446071