Molecule SMILES: CCC12CN1C1(C)CC21
Rotational constants A, B, C (GHz): 2.56832, 1.42079, 1.21786
Dipole moment mu (Debye): 1.322
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1175.9892
Zero-point vibrational energy (Hartree): 0.19299
Internal energy at 0 K (Hartree): -367.140773
Internal energy at 298.15 K (Hartree): -367.131658
Enthalpy at 298.15 K (Hartree): -367.130714
Free energy at 298.15 K (Hartree): -367.174257
Heat capacity at 298.15 K (cal/mol K): 35.703
Atomization energy at 0 K (kcal/mol): -2057.719355183
Atomization energy at 298.15 K (kcal/mol): -2071.5527910881
Atomization enthalpy at 298.15 K (kcal/mol): -2084.000687121
Atomization free energy at 298.15 K (kcal/mol): -1909.3674424571