Molecule SMILES: CC1C2C3C4C2N1C34C
Rotational constants A, B, C (GHz): 3.28083, 1.62977, 1.389
Dipole moment mu (Debye): 1.3464
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1018.0528
Zero-point vibrational energy (Hartree): 0.171453
Internal energy at 0 K (Hartree): -365.928879
Internal energy at 298.15 K (Hartree): -365.921306
Enthalpy at 298.15 K (Hartree): -365.920362
Free energy at 298.15 K (Hartree): -365.96036
Heat capacity at 298.15 K (cal/mol K): 30.956
Atomization energy at 0 K (kcal/mol): -1925.0965830511
Atomization energy at 298.15 K (kcal/mol): -1938.1205323461
Atomization enthalpy at 298.15 K (kcal/mol): -1949.382436369
Atomization free energy at 298.15 K (kcal/mol): -1788.8587315701