Molecule SMILES: CCCCCN1CC1C
Rotational constants A, B, C (GHz): 4.98601, 0.51205, 0.4879
Dipole moment mu (Debye): 1.1028
Isotropic polarizability alpha (Bohr^3): 94.95
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 2390.445
Zero-point vibrational energy (Hartree): 0.238991
Internal energy at 0 K (Hartree): -369.594946
Internal energy at 298.15 K (Hartree): -369.583646
Enthalpy at 298.15 K (Hartree): -369.582701
Free energy at 298.15 K (Hartree): -369.632606
Heat capacity at 298.15 K (cal/mol K): 40.576
Atomization energy at 0 K (kcal/mol): -2342.031760412
Atomization energy at 298.15 K (kcal/mol): -2358.0483001281
Atomization enthalpy at 298.15 K (kcal/mol): -2372.867552672
Atomization free energy at 298.15 K (kcal/mol): -2169.5584017261