Molecule SMILES: OC1CC11C(O)C2CN12
Rotational constants A, B, C (GHz): 2.52622, 1.63906, 1.30985
Dipole moment mu (Debye): 2.3926
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1019.1856
Zero-point vibrational energy (Hartree): 0.147144
Internal energy at 0 K (Hartree): -439.006797
Internal energy at 298.15 K (Hartree): -438.998625
Enthalpy at 298.15 K (Hartree): -438.997681
Free energy at 298.15 K (Hartree): -439.039218
Heat capacity at 298.15 K (cal/mol K): 32.069
Atomization energy at 0 K (kcal/mol): -1700.9817437011
Atomization energy at 298.15 K (kcal/mol): -1711.8514545991
Atomization enthalpy at 298.15 K (kcal/mol): -1721.927366612
Atomization free energy at 298.15 K (kcal/mol): -1578.1926651081