Molecule SMILES: C1CN1CCCCCO
Rotational constants A, B, C (GHz): 7.68011, 0.42578, 0.4171
Dipole moment mu (Debye): 2.1221
Isotropic polarizability alpha (Bohr^3): 87.79
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 2614.9203
Zero-point vibrational energy (Hartree): 0.216186
Internal energy at 0 K (Hartree): -405.512945
Internal energy at 298.15 K (Hartree): -405.50204
Enthalpy at 298.15 K (Hartree): -405.501096
Free energy at 298.15 K (Hartree): -405.550489
Heat capacity at 298.15 K (cal/mol K): 38.463
Atomization energy at 0 K (kcal/mol): -2154.2421620541
Atomization energy at 298.15 K (kcal/mol): -2168.7288348281
Atomization enthalpy at 298.15 K (kcal/mol): -2182.362722871
Atomization free energy at 298.15 K (kcal/mol): -1994.8109504241