Molecule SMILES: COC(C=O)C(C)C#N
Rotational constants A, B, C (GHz): 2.1441, 1.28198, 0.85413
Dipole moment mu (Debye): 4.6652
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1336.458
Zero-point vibrational energy (Hartree): 0.143927
Internal energy at 0 K (Hartree): -439.093446
Internal energy at 298.15 K (Hartree): -439.082904
Enthalpy at 298.15 K (Hartree): -439.08196
Free energy at 298.15 K (Hartree): -439.130245
Heat capacity at 298.15 K (cal/mol K): 35.534
Atomization energy at 0 K (kcal/mol): -1755.354771042
Atomization energy at 298.15 K (kcal/mol): -1764.73728561
Atomization enthalpy at 298.15 K (kcal/mol): -1774.813197623
Atomization free energy at 298.15 K (kcal/mol): -1635.312926851