Molecule SMILES: CCCC1(C)CN1CC
Rotational constants A, B, C (GHz): 2.60744, 0.8437, 0.71947
Dipole moment mu (Debye): 1.1066
Isotropic polarizability alpha (Bohr^3): 94.57
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1761.9574
Zero-point vibrational energy (Hartree): 0.238396
Internal energy at 0 K (Hartree): -369.599258
Internal energy at 298.15 K (Hartree): -369.58793
Enthalpy at 298.15 K (Hartree): -369.586986
Free energy at 298.15 K (Hartree): -369.635926
Heat capacity at 298.15 K (cal/mol K): 41.634
Atomization energy at 0 K (kcal/mol): -2344.7375792201
Atomization energy at 298.15 K (kcal/mol): -2360.7365486841
Atomization enthalpy at 298.15 K (kcal/mol): -2375.556428737
Atomization free energy at 298.15 K (kcal/mol): -2171.6417316061