Molecule SMILES: O=C1CCC2CCCN12
Rotational constants A, B, C (GHz): 2.71257, 1.64276, 1.10009
Dipole moment mu (Debye): 4.0053
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1117.4523
Zero-point vibrational energy (Hartree): 0.174993
Internal energy at 0 K (Hartree): -403.216774
Internal energy at 298.15 K (Hartree): -403.209111
Enthalpy at 298.15 K (Hartree): -403.208167
Free energy at 298.15 K (Hartree): -403.249179
Heat capacity at 298.15 K (cal/mol K): 29.763
Atomization energy at 0 K (kcal/mol): -1969.0774338431
Atomization energy at 298.15 K (kcal/mol): -1982.044279819
Atomization enthalpy at 298.15 K (kcal/mol): -1993.306183842
Atomization free energy at 298.15 K (kcal/mol): -1833.1633770061