Molecule SMILES: O=C1CCCCC2CN12
Rotational constants A, B, C (GHz): 2.18109, 1.89111, 1.17896
Dipole moment mu (Debye): 3.5129
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1087.1696
Zero-point vibrational energy (Hartree): 0.173707
Internal energy at 0 K (Hartree): -403.173304
Internal energy at 298.15 K (Hartree): -403.165493
Enthalpy at 298.15 K (Hartree): -403.164549
Free energy at 298.15 K (Hartree): -403.205498
Heat capacity at 298.15 K (cal/mol K): 30.874
Atomization energy at 0 K (kcal/mol): -1941.799617613
Atomization energy at 298.15 K (kcal/mol): -1954.6735922571
Atomization enthalpy at 298.15 K (kcal/mol): -1965.93549628
Atomization free energy at 298.15 K (kcal/mol): -1805.753156377