Molecule SMILES: Cc1c[nH]nc1N2CC2
Rotational constants A, B, C (GHz): 2.83136, 1.48477, 1.03461
Dipole moment mu (Debye): 1.9476
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1156.1353
Zero-point vibrational energy (Hartree): 0.149156
Internal energy at 0 K (Hartree): -398.123574
Internal energy at 298.15 K (Hartree): -398.115124
Enthalpy at 298.15 K (Hartree): -398.114179
Free energy at 298.15 K (Hartree): -398.15724
Heat capacity at 298.15 K (cal/mol K): 31.135
Atomization energy at 0 K (kcal/mol): -1750.061105118
Atomization energy at 298.15 K (kcal/mol): -1760.756368514
Atomization enthalpy at 298.15 K (kcal/mol): -1770.831653018
Atomization free energy at 298.15 K (kcal/mol): -1627.9491087361