Molecule SMILES: CC1C2CC3CC1(C)N23
Rotational constants A, B, C (GHz): 2.22397, 1.97222, 1.46269
Dipole moment mu (Debye): 1.6977
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1032.4797
Zero-point vibrational energy (Hartree): 0.195564
Internal energy at 0 K (Hartree): -367.172824
Internal energy at 298.15 K (Hartree): -367.16471
Enthalpy at 298.15 K (Hartree): -367.163765
Free energy at 298.15 K (Hartree): -367.204766
Heat capacity at 298.15 K (cal/mol K): 33.006
Atomization energy at 0 K (kcal/mol): -2077.8316461421
Atomization energy at 298.15 K (kcal/mol): -2092.2932185561
Atomization enthalpy at 298.15 K (kcal/mol): -2104.74048708
Atomization free energy at 298.15 K (kcal/mol): -1928.5121145381