Molecule SMILES: OC1CC2CN2CC1O
Rotational constants A, B, C (GHz): 2.60416, 1.54032, 1.26516
Dipole moment mu (Debye): 1.2989
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1065.1844
Zero-point vibrational energy (Hartree): 0.172714
Internal energy at 0 K (Hartree): -440.258146
Internal energy at 298.15 K (Hartree): -440.249906
Enthalpy at 298.15 K (Hartree): -440.248962
Free energy at 298.15 K (Hartree): -440.290468
Heat capacity at 298.15 K (cal/mol K): 32.862
Atomization energy at 0 K (kcal/mol): -1858.3628834281
Atomization energy at 298.15 K (kcal/mol): -1870.967029202
Atomization enthalpy at 298.15 K (kcal/mol): -1882.228933225
Atomization free energy at 298.15 K (kcal/mol): -1722.140719672