Molecule SMILES: C1CN1CCCCO
Rotational constants A, B, C (GHz): 8.76912, 0.63131, 0.6165
Dipole moment mu (Debye): 1.0683
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1814.2462
Zero-point vibrational energy (Hartree): 0.187789
Internal energy at 0 K (Hartree): -366.224596
Internal energy at 298.15 K (Hartree): -366.215047
Enthalpy at 298.15 K (Hartree): -366.214103
Free energy at 298.15 K (Hartree): -366.259891
Heat capacity at 298.15 K (cal/mol K): 33.605
Atomization energy at 0 K (kcal/mol): -1877.4912402751
Atomization energy at 298.15 K (kcal/mol): -1890.162529512
Atomization enthalpy at 298.15 K (kcal/mol): -1902.018057049
Atomization free energy at 298.15 K (kcal/mol): -1739.146841081