Molecule SMILES: CC1(CN1)C12CCC1N2
Rotational constants A, B, C (GHz): 2.96934, 1.28806, 1.24562
Dipole moment mu (Debye): 1.0554
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1149.6663
Zero-point vibrational energy (Hartree): 0.183503
Internal energy at 0 K (Hartree): -383.205928
Internal energy at 298.15 K (Hartree): -383.197348
Enthalpy at 298.15 K (Hartree): -383.196404
Free energy at 298.15 K (Hartree): -383.239206
Heat capacity at 298.15 K (cal/mol K): 33.463
Atomization energy at 0 K (kcal/mol): -1950.000532734
Atomization energy at 298.15 K (kcal/mol): -1963.280505701
Atomization enthalpy at 298.15 K (kcal/mol): -1975.135405729
Atomization free energy at 298.15 K (kcal/mol): -1807.8967271211