Molecule SMILES: CC1CN1CC1CCC1
Rotational constants A, B, C (GHz): 4.10341, 0.79824, 0.73379
Dipole moment mu (Debye): 1.059
Isotropic polarizability alpha (Bohr^3): 90.53
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1662.39
Zero-point vibrational energy (Hartree): 0.217449
Internal energy at 0 K (Hartree): -368.372929
Internal energy at 298.15 K (Hartree): -368.363277
Enthalpy at 298.15 K (Hartree): -368.362333
Free energy at 298.15 K (Hartree): -368.408177
Heat capacity at 298.15 K (cal/mol K): 36.291
Atomization energy at 0 K (kcal/mol): -2203.056714673
Atomization energy at 298.15 K (kcal/mol): -2218.330283733
Atomization enthalpy at 298.15 K (kcal/mol): -2231.964171776
Atomization free energy at 298.15 K (kcal/mol): -2042.440766051