Molecule SMILES: O=C1OC2COC12C#N
Rotational constants A, B, C (GHz): 2.3331, 1.82983, 1.28303
Dipole moment mu (Debye): 4.8339
Isotropic polarizability alpha (Bohr^3): 59.77
HOMO energy (Hartree): -0.2927
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 945.3563
Zero-point vibrational energy (Hartree): 0.077312
Internal energy at 0 K (Hartree): -472.612075
Internal energy at 298.15 K (Hartree): -472.604991
Enthalpy at 298.15 K (Hartree): -472.604047
Free energy at 298.15 K (Hartree): -472.643983
Heat capacity at 298.15 K (cal/mol K): 25.536
Atomization energy at 0 K (kcal/mol): -1317.6421431821
Atomization energy at 298.15 K (kcal/mol): -1323.8626398991
Atomization enthalpy at 298.15 K (kcal/mol): -1330.380575882
Atomization free energy at 298.15 K (kcal/mol): -1234.388014116