Molecule SMILES: CC1(O)C2OC2C11CN1
Rotational constants A, B, C (GHz): 2.15259, 1.87395, 1.43467
Dipole moment mu (Debye): 2.3732
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 990.8715
Zero-point vibrational energy (Hartree): 0.145929
Internal energy at 0 K (Hartree): -439.008874
Internal energy at 298.15 K (Hartree): -439.000477
Enthalpy at 298.15 K (Hartree): -438.999533
Free energy at 298.15 K (Hartree): -439.041257
Heat capacity at 298.15 K (cal/mol K): 32.829
Atomization energy at 0 K (kcal/mol): -1702.2850798941
Atomization energy at 298.15 K (kcal/mol): -1713.013601267
Atomization enthalpy at 298.15 K (kcal/mol): -1723.08951328
Atomization free energy at 298.15 K (kcal/mol): -1579.472155959