Molecule SMILES: c1c2n(cn1)CCC=C2
Rotational constants A, B, C (GHz): 3.7194, 1.59483, 1.14993
Dipole moment mu (Debye): 3.7951
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 1027.1288
Zero-point vibrational energy (Hartree): 0.140932
Internal energy at 0 K (Hartree): -380.931353
Internal energy at 298.15 K (Hartree): -380.924712
Enthalpy at 298.15 K (Hartree): -380.923768
Free energy at 298.15 K (Hartree): -380.962293
Heat capacity at 298.15 K (cal/mol K): 26.625
Atomization energy at 0 K (kcal/mol): -1778.387488887
Atomization energy at 298.15 K (kcal/mol): -1789.329990829
Atomization enthalpy at 298.15 K (kcal/mol): -1798.812906837
Atomization free energy at 298.15 K (kcal/mol): -1661.558490776