Molecule SMILES: c1cnc2c(n1)CCC2
Rotational constants A, B, C (GHz): 3.61212, 1.59975, 1.13992
Dipole moment mu (Debye): 0.9397
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1042.5975
Zero-point vibrational energy (Hartree): 0.140424
Internal energy at 0 K (Hartree): -380.943446
Internal energy at 298.15 K (Hartree): -380.93684
Enthalpy at 298.15 K (Hartree): -380.935895
Free energy at 298.15 K (Hartree): -380.97444
Heat capacity at 298.15 K (cal/mol K): 26.358
Atomization energy at 0 K (kcal/mol): -1785.975955224
Atomization energy at 298.15 K (kcal/mol): -1796.9404199811
Atomization enthalpy at 298.15 K (kcal/mol): -1806.42270848
Atomization free energy at 298.15 K (kcal/mol): -1669.1808425991