Molecule SMILES: OCC12CC1CC(=O)N2
Rotational constants A, B, C (GHz): 3.02613, 1.26172, 1.01364
Dipole moment mu (Debye): 4.5106
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1182.7484
Zero-point vibrational energy (Hartree): 0.148443
Internal energy at 0 K (Hartree): -439.113117
Internal energy at 298.15 K (Hartree): -439.104781
Enthalpy at 298.15 K (Hartree): -439.103836
Free energy at 298.15 K (Hartree): -439.146187
Heat capacity at 298.15 K (cal/mol K): 31.853
Atomization energy at 0 K (kcal/mol): -1767.6985005811
Atomization energy at 298.15 K (kcal/mol): -1778.4653000031
Atomization enthalpy at 298.15 K (kcal/mol): -1788.540584507
Atomization free energy at 298.15 K (kcal/mol): -1645.316675329