Molecule SMILES: O=C1CC2(CN2)CCO1
Rotational constants A, B, C (GHz): 2.91572, 1.40088, 1.08556
Dipole moment mu (Debye): 3.7763
Isotropic polarizability alpha (Bohr^3): 72.0
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1119.7869
Zero-point vibrational energy (Hartree): 0.149486
Internal energy at 0 K (Hartree): -439.102362
Internal energy at 298.15 K (Hartree): -439.094585
Enthalpy at 298.15 K (Hartree): -439.093641
Free energy at 298.15 K (Hartree): -439.134913
Heat capacity at 298.15 K (cal/mol K): 29.966
Atomization energy at 0 K (kcal/mol): -1760.9496412861
Atomization energy at 298.15 K (kcal/mol): -1772.0672182391
Atomization enthalpy at 298.15 K (kcal/mol): -1782.143130252
Atomization free energy at 298.15 K (kcal/mol): -1638.2421388631