Molecule SMILES: c1c2n(cn1)CC2
Rotational constants A, B, C (GHz): 6.83236, 2.87298, 2.07586
Dipole moment mu (Debye): 4.057
Isotropic polarizability alpha (Bohr^3): 59.93
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 601.861
Zero-point vibrational energy (Hartree): 0.105329
Internal energy at 0 K (Hartree): -303.497783
Internal energy at 298.15 K (Hartree): -303.49251
Enthalpy at 298.15 K (Hartree): -303.491566
Free energy at 298.15 K (Hartree): -303.526838
Heat capacity at 298.15 K (cal/mol K): 19.696
Atomization energy at 0 K (kcal/mol): -1314.3571335671
Atomization energy at 298.15 K (kcal/mol): -1322.602601827
Atomization enthalpy at 298.15 K (kcal/mol): -1329.714788833
Atomization free energy at 298.15 K (kcal/mol): -1227.970479573