Molecule SMILES: CC1C2CC(C12)N1CC1
Rotational constants A, B, C (GHz): 3.7193, 1.00922, 0.97189
Dipole moment mu (Debye): 0.8641
Isotropic polarizability alpha (Bohr^3): 87.29
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1349.6265
Zero-point vibrational energy (Hartree): 0.194645
Internal energy at 0 K (Hartree): -367.149047
Internal energy at 298.15 K (Hartree): -367.140408
Enthalpy at 298.15 K (Hartree): -367.139464
Free energy at 298.15 K (Hartree): -367.182433
Heat capacity at 298.15 K (cal/mol K): 33.658
Atomization energy at 0 K (kcal/mol): -2062.9113646491
Atomization energy at 298.15 K (kcal/mol): -2077.0434948381
Atomization enthalpy at 298.15 K (kcal/mol): -2089.491390871
Atomization free energy at 298.15 K (kcal/mol): -1914.4979560411