Molecule SMILES: CC12C3C4CC1C4(C)N23
Rotational constants A, B, C (GHz): 2.89317, 1.71484, 1.51529
Dipole moment mu (Debye): 1.643
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 994.1266
Zero-point vibrational energy (Hartree): 0.171353
Internal energy at 0 K (Hartree): -365.948511
Internal energy at 298.15 K (Hartree): -365.940792
Enthalpy at 298.15 K (Hartree): -365.939848
Free energy at 298.15 K (Hartree): -365.980082
Heat capacity at 298.15 K (cal/mol K): 31.322
Atomization energy at 0 K (kcal/mol): -1937.4158397391
Atomization energy at 298.15 K (kcal/mol): -1950.3481727201
Atomization enthalpy at 298.15 K (kcal/mol): -1961.610076743
Atomization free energy at 298.15 K (kcal/mol): -1801.2344640681