Molecule SMILES: c1cnn[nH]1
Rotational constants A, B, C (GHz): 10.07849, 9.91557, 4.99818
Dipole moment mu (Debye): 4.2954
Isotropic polarizability alpha (Bohr^3): 35.66
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 266.8979
Zero-point vibrational energy (Hartree): 0.059084
Internal energy at 0 K (Hartree): -242.180146
Internal energy at 298.15 K (Hartree): -242.176561
Enthalpy at 298.15 K (Hartree): -242.175617
Free energy at 298.15 K (Hartree): -242.206312
Heat capacity at 298.15 K (cal/mol K): 12.248
Atomization energy at 0 K (kcal/mol): -774.4716078
Atomization energy at 298.15 K (kcal/mol): -779.331665005
Atomization enthalpy at 298.15 K (kcal/mol): -783.480127004
Atomization free energy at 298.15 K (kcal/mol): -724.274652854