Molecule SMILES: O=C1CCCC2CN2C1
Rotational constants A, B, C (GHz): 2.45361, 1.60863, 1.09364
Dipole moment mu (Debye): 3.818
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1133.2957
Zero-point vibrational energy (Hartree): 0.172954
Internal energy at 0 K (Hartree): -403.144783
Internal energy at 298.15 K (Hartree): -403.136886
Enthalpy at 298.15 K (Hartree): -403.135942
Free energy at 298.15 K (Hartree): -403.177187
Heat capacity at 298.15 K (cal/mol K): 31.185
Atomization energy at 0 K (kcal/mol): -1923.9024334241
Atomization energy at 298.15 K (kcal/mol): -1936.722442294
Atomization enthalpy at 298.15 K (kcal/mol): -1947.984346317
Atomization free energy at 298.15 K (kcal/mol): -1787.9877490781