Molecule SMILES: O=C1CC2CCCCN12
Rotational constants A, B, C (GHz): 2.87553, 1.48468, 1.10511
Dipole moment mu (Debye): 3.9438
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1131.1825
Zero-point vibrational energy (Hartree): 0.174352
Internal energy at 0 K (Hartree): -403.196835
Internal energy at 298.15 K (Hartree): -403.189206
Enthalpy at 298.15 K (Hartree): -403.188262
Free energy at 298.15 K (Hartree): -403.228973
Heat capacity at 298.15 K (cal/mol K): 30.262
Atomization energy at 0 K (kcal/mol): -1956.5655318921
Atomization energy at 298.15 K (kcal/mol): -1969.5537131741
Atomization enthalpy at 298.15 K (kcal/mol): -1980.815617197
Atomization free energy at 298.15 K (kcal/mol): -1820.4839301521