Molecule SMILES: OC1CC(O)C2(CN2)C1
Rotational constants A, B, C (GHz): 2.53091, 1.50219, 1.29214
Dipole moment mu (Debye): 2.961
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1074.842
Zero-point vibrational energy (Hartree): 0.172605
Internal energy at 0 K (Hartree): -440.26818
Internal energy at 298.15 K (Hartree): -440.259954
Enthalpy at 298.15 K (Hartree): -440.25901
Free energy at 298.15 K (Hartree): -440.300773
Heat capacity at 298.15 K (cal/mol K): 33.068
Atomization energy at 0 K (kcal/mol): -1864.659308734
Atomization energy at 298.15 K (kcal/mol): -1877.272239634
Atomization enthalpy at 298.15 K (kcal/mol): -1888.534143657
Atomization free energy at 298.15 K (kcal/mol): -1728.607199917