Molecule SMILES: c1c2c(n[nH]1)C=CCC2
Rotational constants A, B, C (GHz): 3.59797, 1.56653, 1.12235
Dipole moment mu (Debye): 2.2736
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1047.608
Zero-point vibrational energy (Hartree): 0.14072
Internal energy at 0 K (Hartree): -380.915488
Internal energy at 298.15 K (Hartree): -380.90871
Enthalpy at 298.15 K (Hartree): -380.907766
Free energy at 298.15 K (Hartree): -380.946469
Heat capacity at 298.15 K (cal/mol K): 27.427
Atomization energy at 0 K (kcal/mol): -1768.432058602
Atomization energy at 298.15 K (kcal/mol): -1779.288591811
Atomization enthalpy at 298.15 K (kcal/mol): -1788.771507819
Atomization free energy at 298.15 K (kcal/mol): -1651.62878836