Molecule SMILES: CCCC(C)C1CN1C
Rotational constants A, B, C (GHz): 3.1599, 0.75189, 0.67708
Dipole moment mu (Debye): 1.2961
Isotropic polarizability alpha (Bohr^3): 93.74
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1826.8078
Zero-point vibrational energy (Hartree): 0.238723
Internal energy at 0 K (Hartree): -369.591204
Internal energy at 298.15 K (Hartree): -369.579923
Enthalpy at 298.15 K (Hartree): -369.578979
Free energy at 298.15 K (Hartree): -369.628065
Heat capacity at 298.15 K (cal/mol K): 41.194
Atomization energy at 0 K (kcal/mol): -2339.6836217341
Atomization energy at 298.15 K (kcal/mol): -2355.7120841211
Atomization enthalpy at 298.15 K (kcal/mol): -2370.531964174
Atomization free energy at 298.15 K (kcal/mol): -2166.7088833571