Molecule SMILES: CCCC1C(C)N1CC
Rotational constants A, B, C (GHz): 2.86999, 0.78786, 0.72405
Dipole moment mu (Debye): 1.306
Isotropic polarizability alpha (Bohr^3): 93.97
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1779.1412
Zero-point vibrational energy (Hartree): 0.238569
Internal energy at 0 K (Hartree): -369.594659
Internal energy at 298.15 K (Hartree): -369.583172
Enthalpy at 298.15 K (Hartree): -369.582228
Free energy at 298.15 K (Hartree): -369.632107
Heat capacity at 298.15 K (cal/mol K): 41.402
Atomization energy at 0 K (kcal/mol): -2341.851665329
Atomization energy at 298.15 K (kcal/mol): -2357.7508608621
Atomization enthalpy at 298.15 K (kcal/mol): -2372.570740915
Atomization free energy at 298.15 K (kcal/mol): -2169.2452747351