Molecule SMILES: c1c([nH]cn1)C2CC2
Rotational constants A, B, C (GHz): 5.89544, 1.4212, 1.22708
Dipole moment mu (Debye): 3.7549
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 976.121
Zero-point vibrational energy (Hartree): 0.133571
Internal energy at 0 K (Hartree): -342.810008
Internal energy at 298.15 K (Hartree): -342.803178
Enthalpy at 298.15 K (Hartree): -342.802234
Free energy at 298.15 K (Hartree): -342.841728
Heat capacity at 298.15 K (cal/mol K): 25.761
Atomization energy at 0 K (kcal/mol): -1606.09046023
Atomization energy at 298.15 K (kcal/mol): -1616.0251827181
Atomization enthalpy at 298.15 K (kcal/mol): -1624.91573023
Atomization free energy at 298.15 K (kcal/mol): -1498.8780375441