Molecule SMILES: CN1C2CCC(C)(C)C12
Rotational constants A, B, C (GHz): 2.35199, 1.53561, 1.31154
Dipole moment mu (Debye): 1.1658
Isotropic polarizability alpha (Bohr^3): 88.38
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1149.7271
Zero-point vibrational energy (Hartree): 0.217603
Internal energy at 0 K (Hartree): -368.400924
Internal energy at 298.15 K (Hartree): -368.391516
Enthalpy at 298.15 K (Hartree): -368.390572
Free energy at 298.15 K (Hartree): -368.434136
Heat capacity at 298.15 K (cal/mol K): 37.21
Atomization energy at 0 K (kcal/mol): -2220.623829128
Atomization energy at 298.15 K (kcal/mol): -2236.0505103841
Atomization enthalpy at 298.15 K (kcal/mol): -2249.684398427
Atomization free energy at 298.15 K (kcal/mol): -2058.730272182