Molecule SMILES: c1cn2c(n1)CCC=C2
Rotational constants A, B, C (GHz): 3.66401, 1.63516, 1.16612
Dipole moment mu (Debye): 3.1788
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1020.1133
Zero-point vibrational energy (Hartree): 0.140372
Internal energy at 0 K (Hartree): -380.930426
Internal energy at 298.15 K (Hartree): -380.923729
Enthalpy at 298.15 K (Hartree): -380.922784
Free energy at 298.15 K (Hartree): -380.961412
Heat capacity at 298.15 K (cal/mol K): 26.973
Atomization energy at 0 K (kcal/mol): -1777.805788044
Atomization energy at 298.15 K (kcal/mol): -1788.713149482
Atomization enthalpy at 298.15 K (kcal/mol): -1798.195437981
Atomization free energy at 298.15 K (kcal/mol): -1661.005655347