Molecule SMILES: C1C2C3C4C3C1N1C4C21
Rotational constants A, B, C (GHz): 2.80128, 2.63156, 2.23759
Dipole moment mu (Debye): 1.7335
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 751.9284
Zero-point vibrational energy (Hartree): 0.153428
Internal energy at 0 K (Hartree): -364.798349
Internal energy at 298.15 K (Hartree): -364.793326
Enthalpy at 298.15 K (Hartree): -364.792382
Free energy at 298.15 K (Hartree): -364.827326
Heat capacity at 298.15 K (cal/mol K): 23.631
Atomization energy at 0 K (kcal/mol): -1843.530453195
Atomization energy at 298.15 K (kcal/mol): -1856.3774449521
Atomization enthalpy at 298.15 K (kcal/mol): -1866.453356965
Atomization free energy at 298.15 K (kcal/mol): -1719.0922809501