Molecule SMILES: c1cn2c(n1)CC=CC2
Rotational constants A, B, C (GHz): 3.60755, 1.64611, 1.14615
Dipole moment mu (Debye): 3.5856
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1025.8002
Zero-point vibrational energy (Hartree): 0.140261
Internal energy at 0 K (Hartree): -380.928108
Internal energy at 298.15 K (Hartree): -380.921272
Enthalpy at 298.15 K (Hartree): -380.920328
Free energy at 298.15 K (Hartree): -380.959538
Heat capacity at 298.15 K (cal/mol K): 26.894
Atomization energy at 0 K (kcal/mol): -1776.351222182
Atomization energy at 298.15 K (kcal/mol): -1787.1713598691
Atomization enthalpy at 298.15 K (kcal/mol): -1796.654275877
Atomization free energy at 298.15 K (kcal/mol): -1659.8297034811