Molecule SMILES: c1cn2c(n1)C=CCC2
Rotational constants A, B, C (GHz): 3.67696, 1.63489, 1.16429
Dipole moment mu (Debye): 3.8556
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1019.889
Zero-point vibrational energy (Hartree): 0.140727
Internal energy at 0 K (Hartree): -380.932265
Internal energy at 298.15 K (Hartree): -380.925605
Enthalpy at 298.15 K (Hartree): -380.924661
Free energy at 298.15 K (Hartree): -380.9632
Heat capacity at 298.15 K (cal/mol K): 26.753
Atomization energy at 0 K (kcal/mol): -1778.959777095
Atomization energy at 298.15 K (kcal/mol): -1789.8903563661
Atomization enthalpy at 298.15 K (kcal/mol): -1799.373272374
Atomization free energy at 298.15 K (kcal/mol): -1662.127641439