Molecule SMILES: Cc1cn[nH]c1N2CC2
Rotational constants A, B, C (GHz): 2.82013, 1.49479, 1.02583
Dipole moment mu (Debye): 3.2096
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1155.1807
Zero-point vibrational energy (Hartree): 0.149119
Internal energy at 0 K (Hartree): -398.119428
Internal energy at 298.15 K (Hartree): -398.110883
Enthalpy at 298.15 K (Hartree): -398.109938
Free energy at 298.15 K (Hartree): -398.153586
Heat capacity at 298.15 K (cal/mol K): 31.048
Atomization energy at 0 K (kcal/mol): -1747.459452804
Atomization energy at 298.15 K (kcal/mol): -1758.095102845
Atomization enthalpy at 298.15 K (kcal/mol): -1768.170387349
Atomization free energy at 298.15 K (kcal/mol): -1625.6561908501