Molecule SMILES: Cc1[nH]nc(n1)N2CC2
Rotational constants A, B, C (GHz): 4.92418, 1.06885, 0.91941
Dipole moment mu (Debye): 2.8398
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1273.1689
Zero-point vibrational energy (Hartree): 0.137636
Internal energy at 0 K (Hartree): -414.192806
Internal energy at 298.15 K (Hartree): -414.184443
Enthalpy at 298.15 K (Hartree): -414.183499
Free energy at 298.15 K (Hartree): -414.227457
Heat capacity at 298.15 K (cal/mol K): 29.805
Atomization energy at 0 K (kcal/mol): -1644.900636862
Atomization energy at 298.15 K (kcal/mol): -1654.761313288
Atomization enthalpy at 298.15 K (kcal/mol): -1664.244229296
Atomization free energy at 298.15 K (kcal/mol): -1529.784110812