Molecule SMILES: OC1CC(C2CN2)C1O
Rotational constants A, B, C (GHz): 2.41789, 1.43505, 1.34923
Dipole moment mu (Debye): 2.1068
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1078.359
Zero-point vibrational energy (Hartree): 0.172498
Internal energy at 0 K (Hartree): -440.237425
Internal energy at 298.15 K (Hartree): -440.228991
Enthalpy at 298.15 K (Hartree): -440.228047
Free energy at 298.15 K (Hartree): -440.270166
Heat capacity at 298.15 K (cal/mol K): 33.158
Atomization energy at 0 K (kcal/mol): -1845.360269439
Atomization energy at 298.15 K (kcal/mol): -1857.8426784671
Atomization enthalpy at 298.15 K (kcal/mol): -1869.10458249
Atomization free energy at 298.15 K (kcal/mol): -1709.4010319541