Molecule SMILES: CN1CC2(C1)OCC2O
Rotational constants A, B, C (GHz): 3.27528, 1.1607, 1.00414
Dipole moment mu (Debye): 1.9365
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1257.6171
Zero-point vibrational energy (Hartree): 0.169519
Internal energy at 0 K (Hartree): -440.231378
Internal energy at 298.15 K (Hartree): -440.22221
Enthalpy at 298.15 K (Hartree): -440.221265
Free energy at 298.15 K (Hartree): -440.265596
Heat capacity at 298.15 K (cal/mol K): 33.812
Atomization energy at 0 K (kcal/mol): -1841.5657225161
Atomization energy at 298.15 K (kcal/mol): -1853.5875399381
Atomization enthalpy at 298.15 K (kcal/mol): -1864.848816452
Atomization free energy at 298.15 K (kcal/mol): -1706.533315824