Molecule SMILES: CC1(C#N)C2OC2C1=O
Rotational constants A, B, C (GHz): 2.40697, 1.56111, 1.36923
Dipole moment mu (Debye): 3.3748
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 983.4798
Zero-point vibrational energy (Hartree): 0.098944
Internal energy at 0 K (Hartree): -436.665577
Internal energy at 298.15 K (Hartree): -436.657477
Enthalpy at 298.15 K (Hartree): -436.656533
Free energy at 298.15 K (Hartree): -436.698293
Heat capacity at 298.15 K (cal/mol K): 29.357
Atomization energy at 0 K (kcal/mol): -1487.548362549
Atomization energy at 298.15 K (kcal/mol): -1494.909043119
Atomization enthalpy at 298.15 K (kcal/mol): -1502.612971112
Atomization free energy at 298.15 K (kcal/mol): -1391.686322655