Molecule SMILES: C1NC11C=CC2CC1C2
Rotational constants A, B, C (GHz): 3.1663, 1.57647, 1.38073
Dipole moment mu (Debye): 1.7277
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1013.4989
Zero-point vibrational energy (Hartree): 0.174391
Internal energy at 0 K (Hartree): -365.981725
Internal energy at 298.15 K (Hartree): -365.974729
Enthalpy at 298.15 K (Hartree): -365.973784
Free energy at 298.15 K (Hartree): -366.012727
Heat capacity at 298.15 K (cal/mol K): 29.715
Atomization energy at 0 K (kcal/mol): -1958.257923665
Atomization energy at 298.15 K (kcal/mol): -1971.6439456531
Atomization enthalpy at 298.15 K (kcal/mol): -1982.905222167
Atomization free energy at 298.15 K (kcal/mol): -1821.719495373