Molecule SMILES: c1c2c(no1)C=CCN2
Rotational constants A, B, C (GHz): 3.70501, 1.60051, 1.13754
Dipole moment mu (Debye): 3.9199
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1001.5789
Zero-point vibrational energy (Hartree): 0.115899
Internal energy at 0 K (Hartree): -416.80118
Internal energy at 298.15 K (Hartree): -416.794472
Enthalpy at 298.15 K (Hartree): -416.793528
Free energy at 298.15 K (Hartree): -416.832588
Heat capacity at 298.15 K (cal/mol K): 26.177
Atomization energy at 0 K (kcal/mol): -1560.369526981
Atomization energy at 298.15 K (kcal/mol): -1569.492252823
Atomization enthalpy at 298.15 K (kcal/mol): -1577.789176821
Atomization free energy at 298.15 K (kcal/mol): -1456.949141182