Molecule SMILES: CC12C3C4C3C1N1C4C21
Rotational constants A, B, C (GHz): 2.97278, 2.23482, 1.80599
Dipole moment mu (Debye): 1.9556
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 835.7157
Zero-point vibrational energy (Hartree): 0.14998
Internal energy at 0 K (Hartree): -364.744634
Internal energy at 298.15 K (Hartree): -364.738466
Enthalpy at 298.15 K (Hartree): -364.737522
Free energy at 298.15 K (Hartree): -364.774669
Heat capacity at 298.15 K (cal/mol K): 26.796
Atomization energy at 0 K (kcal/mol): -1809.8238072601
Atomization energy at 298.15 K (kcal/mol): -1821.9523012121
Atomization enthalpy at 298.15 K (kcal/mol): -1832.028213225
Atomization free energy at 298.15 K (kcal/mol): -1686.0495395371