Molecule SMILES: CC(C)NC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.31516, 1.14521, 0.98186
Dipole moment mu (Debye): 4.4127
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1349.1863
Zero-point vibrational energy (Hartree): 0.180838
Internal energy at 0 K (Hartree): -383.265187
Internal energy at 298.15 K (Hartree): -383.255052
Enthalpy at 298.15 K (Hartree): -383.254108
Free energy at 298.15 K (Hartree): -383.300766
Heat capacity at 298.15 K (cal/mol K): 37.595
Atomization energy at 0 K (kcal/mol): -1987.1860885651
Atomization energy at 298.15 K (kcal/mol): -1999.490285037
Atomization enthalpy at 298.15 K (kcal/mol): -2011.345185065
Atomization free energy at 298.15 K (kcal/mol): -1846.526181161