Molecule SMILES: COC(C#N)C1COC1
Rotational constants A, B, C (GHz): 2.52588, 1.1838, 0.86679
Dipole moment mu (Debye): 2.4955
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1324.7816
Zero-point vibrational energy (Hartree): 0.146395
Internal energy at 0 K (Hartree): -439.055946
Internal energy at 298.15 K (Hartree): -439.046509
Enthalpy at 298.15 K (Hartree): -439.045565
Free energy at 298.15 K (Hartree): -439.091362
Heat capacity at 298.15 K (cal/mol K): 32.391
Atomization energy at 0 K (kcal/mol): -1731.8231835421
Atomization energy at 298.15 K (kcal/mol): -1741.8990955551
Atomization enthalpy at 298.15 K (kcal/mol): -1751.975007568
Atomization free energy at 298.15 K (kcal/mol): -1610.9134944041