Molecule SMILES: c1c([nH]cn1)C2CCC2
Rotational constants A, B, C (GHz): 4.81035, 0.99603, 0.88972
Dipole moment mu (Debye): 3.765
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1324.4043
Zero-point vibrational energy (Hartree): 0.16266
Internal energy at 0 K (Hartree): -382.100165
Internal energy at 298.15 K (Hartree): -382.092365
Enthalpy at 298.15 K (Hartree): -382.091421
Free energy at 298.15 K (Hartree): -382.133635
Heat capacity at 298.15 K (cal/mol K): 29.658
Atomization energy at 0 K (kcal/mol): -1883.9759182811
Atomization energy at 298.15 K (kcal/mol): -1895.96824278
Atomization enthalpy at 298.15 K (kcal/mol): -1906.637150798
Atomization free energy at 298.15 K (kcal/mol): -1755.3635561681