Molecule SMILES: CC12C3C4C3N3C(C13)C24
Rotational constants A, B, C (GHz): 2.9853, 2.23088, 1.83199
Dipole moment mu (Debye): 1.7139
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 831.2672
Zero-point vibrational energy (Hartree): 0.149884
Internal energy at 0 K (Hartree): -364.743608
Internal energy at 298.15 K (Hartree): -364.737467
Enthalpy at 298.15 K (Hartree): -364.736523
Free energy at 298.15 K (Hartree): -364.773626
Heat capacity at 298.15 K (cal/mol K): 26.687
Atomization energy at 0 K (kcal/mol): -1809.179983026
Atomization energy at 298.15 K (kcal/mol): -1821.325419721
Atomization enthalpy at 298.15 K (kcal/mol): -1831.401331734
Atomization free energy at 298.15 K (kcal/mol): -1685.39504765