Molecule SMILES: O=C1CCC2CCC2N1
Rotational constants A, B, C (GHz): 3.35827, 1.32321, 1.04886
Dipole moment mu (Debye): 3.9115
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1164.6234
Zero-point vibrational energy (Hartree): 0.174523
Internal energy at 0 K (Hartree): -403.192561
Internal energy at 298.15 K (Hartree): -403.184869
Enthalpy at 298.15 K (Hartree): -403.183925
Free energy at 298.15 K (Hartree): -403.22488
Heat capacity at 298.15 K (cal/mol K): 30.623
Atomization energy at 0 K (kcal/mol): -1953.8835584261
Atomization energy at 298.15 K (kcal/mol): -1966.8322066411
Atomization enthalpy at 298.15 K (kcal/mol): -1978.094110664
Atomization free energy at 298.15 K (kcal/mol): -1817.9155358151