Molecule SMILES: c1cnn2c1C=CCC2
Rotational constants A, B, C (GHz): 3.67722, 1.63173, 1.16289
Dipole moment mu (Debye): 2.4296
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1021.1226
Zero-point vibrational energy (Hartree): 0.140774
Internal energy at 0 K (Hartree): -380.916105
Internal energy at 298.15 K (Hartree): -380.909461
Enthalpy at 298.15 K (Hartree): -380.908517
Free energy at 298.15 K (Hartree): -380.947047
Heat capacity at 298.15 K (cal/mol K): 26.666
Atomization energy at 0 K (kcal/mol): -1768.819231655
Atomization energy at 298.15 K (kcal/mol): -1779.75985107
Atomization enthalpy at 298.15 K (kcal/mol): -1789.242767078
Atomization free energy at 298.15 K (kcal/mol): -1651.991488562