Molecule SMILES: c1c2c(n[nH]1)CCC=C2
Rotational constants A, B, C (GHz): 3.59924, 1.56759, 1.12367
Dipole moment mu (Debye): 1.6975
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1046.5147
Zero-point vibrational energy (Hartree): 0.14064
Internal energy at 0 K (Hartree): -380.916414
Internal energy at 298.15 K (Hartree): -380.909627
Enthalpy at 298.15 K (Hartree): -380.908683
Free energy at 298.15 K (Hartree): -380.947398
Heat capacity at 298.15 K (cal/mol K): 27.495
Atomization energy at 0 K (kcal/mol): -1769.013131936
Atomization energy at 298.15 K (kcal/mol): -1779.864017564
Atomization enthalpy at 298.15 K (kcal/mol): -1789.346933572
Atomization free energy at 298.15 K (kcal/mol): -1652.2117442211