Molecule SMILES: c1c2n(nn1)CCC=C2
Rotational constants A, B, C (GHz): 3.75248, 1.62664, 1.16876
Dipole moment mu (Debye): 4.9348
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 999.5559
Zero-point vibrational energy (Hartree): 0.128749
Internal energy at 0 K (Hartree): -396.951799
Internal energy at 298.15 K (Hartree): -396.945288
Enthalpy at 298.15 K (Hartree): -396.944344
Free energy at 298.15 K (Hartree): -396.982684
Heat capacity at 298.15 K (cal/mol K): 25.711
Atomization energy at 0 K (kcal/mol): -1642.613366557
Atomization energy at 298.15 K (kcal/mol): -1652.748264416
Atomization enthalpy at 298.15 K (kcal/mol): -1661.638184419
Atomization free energy at 298.15 K (kcal/mol): -1532.127229418