Molecule SMILES: CC12C3CN4CC(C14)N23
Rotational constants A, B, C (GHz): 3.3185, 1.8061, 1.61215
Dipole moment mu (Debye): 0.7365
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 916.4082
Zero-point vibrational energy (Hartree): 0.162001
Internal energy at 0 K (Hartree): -381.99853
Internal energy at 298.15 K (Hartree): -381.991768
Enthalpy at 298.15 K (Hartree): -381.990824
Free energy at 298.15 K (Hartree): -382.029226
Heat capacity at 298.15 K (cal/mol K): 28.228
Atomization energy at 0 K (kcal/mol): -1820.1990410661
Atomization energy at 298.15 K (kcal/mol): -1832.842719907
Atomization enthalpy at 298.15 K (kcal/mol): -1843.511627925
Atomization free energy at 298.15 K (kcal/mol): -1689.845968987