Molecule SMILES: CCC12CC1(C)N1CC21
Rotational constants A, B, C (GHz): 2.54836, 1.41302, 1.16624
Dipole moment mu (Debye): 1.685
Isotropic polarizability alpha (Bohr^3): 86.12
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1195.2602
Zero-point vibrational energy (Hartree): 0.193718
Internal energy at 0 K (Hartree): -367.161842
Internal energy at 298.15 K (Hartree): -367.152794
Enthalpy at 298.15 K (Hartree): -367.15185
Free energy at 298.15 K (Hartree): -367.195357
Heat capacity at 298.15 K (cal/mol K): 35.145
Atomization energy at 0 K (kcal/mol): -2070.940342304
Atomization energy at 298.15 K (kcal/mol): -2084.8158213121
Atomization enthalpy at 298.15 K (kcal/mol): -2097.263717345
Atomization free energy at 298.15 K (kcal/mol): -1922.6078823571