Molecule SMILES: COC(CC#N)C1CO1
Rotational constants A, B, C (GHz): 2.38033, 1.1071, 0.81738
Dipole moment mu (Debye): 4.7827
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1386.1498
Zero-point vibrational energy (Hartree): 0.14538
Internal energy at 0 K (Hartree): -439.061212
Internal energy at 298.15 K (Hartree): -439.051458
Enthalpy at 298.15 K (Hartree): -439.050514
Free energy at 298.15 K (Hartree): -439.097017
Heat capacity at 298.15 K (cal/mol K): 33.563
Atomization energy at 0 K (kcal/mol): -1735.1276459361
Atomization energy at 298.15 K (kcal/mol): -1745.0046375961
Atomization enthalpy at 298.15 K (kcal/mol): -1755.080549609
Atomization free energy at 298.15 K (kcal/mol): -1614.462057799