Molecule SMILES: O=C1OCC11CCCN1
Rotational constants A, B, C (GHz): 2.92694, 1.39443, 1.25263
Dipole moment mu (Debye): 3.2863
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1068.9797
Zero-point vibrational energy (Hartree): 0.149873
Internal energy at 0 K (Hartree): -439.113166
Internal energy at 298.15 K (Hartree): -439.105223
Enthalpy at 298.15 K (Hartree): -439.104279
Free energy at 298.15 K (Hartree): -439.146225
Heat capacity at 298.15 K (cal/mol K): 29.637
Atomization energy at 0 K (kcal/mol): -1767.7292485221
Atomization energy at 298.15 K (kcal/mol): -1778.742658981
Atomization enthalpy at 298.15 K (kcal/mol): -1788.818570994
Atomization free energy at 298.15 K (kcal/mol): -1645.340520671