Molecule SMILES: Cn1cc(cn1)N2CC2
Rotational constants A, B, C (GHz): 4.85403, 1.02182, 0.88449
Dipole moment mu (Debye): 2.5141
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1322.7037
Zero-point vibrational energy (Hartree): 0.149053
Internal energy at 0 K (Hartree): -398.111519
Internal energy at 298.15 K (Hartree): -398.103089
Enthalpy at 298.15 K (Hartree): -398.102145
Free energy at 298.15 K (Hartree): -398.145894
Heat capacity at 298.15 K (cal/mol K): 30.416
Atomization energy at 0 K (kcal/mol): -1742.496484123
Atomization energy at 298.15 K (kcal/mol): -1753.204297699
Atomization enthalpy at 298.15 K (kcal/mol): -1763.280209712
Atomization free energy at 298.15 K (kcal/mol): -1620.829391622