Molecule SMILES: CC1=C2C3C4C3N(C1)C24
Rotational constants A, B, C (GHz): 3.49999, 1.83716, 1.54368
Dipole moment mu (Debye): 1.0722
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.1541
Electronic spatial extent r2 (Bohr^2): 905.8205
Zero-point vibrational energy (Hartree): 0.147765
Internal energy at 0 K (Hartree): -364.667559
Internal energy at 298.15 K (Hartree): -364.660584
Enthalpy at 298.15 K (Hartree): -364.65964
Free energy at 298.15 K (Hartree): -364.698647
Heat capacity at 298.15 K (cal/mol K): 28.628
Atomization energy at 0 K (kcal/mol): -1761.458551085
Atomization energy at 298.15 K (kcal/mol): -1773.0806452741
Atomization enthalpy at 298.15 K (kcal/mol): -1783.156557287
Atomization free energy at 298.15 K (kcal/mol): -1638.3450503391