Molecule SMILES: O=CC1OCCC11CN1
Rotational constants A, B, C (GHz): 2.41549, 1.60647, 1.22961
Dipole moment mu (Debye): 2.4566
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1059.0068
Zero-point vibrational energy (Hartree): 0.147644
Internal energy at 0 K (Hartree): -439.061806
Internal energy at 298.15 K (Hartree): -439.053452
Enthalpy at 298.15 K (Hartree): -439.052508
Free energy at 298.15 K (Hartree): -439.095669
Heat capacity at 298.15 K (cal/mol K): 30.498
Atomization energy at 0 K (kcal/mol): -1735.5003862821
Atomization energy at 298.15 K (kcal/mol): -1746.255890542
Atomization enthalpy at 298.15 K (kcal/mol): -1756.331802555
Atomization free energy at 298.15 K (kcal/mol): -1613.616175667