Molecule SMILES: CC1(O)CC1(C=O)C#N
Rotational constants A, B, C (GHz): 1.99306, 1.72206, 1.09695
Dipole moment mu (Debye): 3.2331
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1101.9416
Zero-point vibrational energy (Hartree): 0.121228
Internal energy at 0 K (Hartree): -437.898937
Internal energy at 298.15 K (Hartree): -437.889714
Enthalpy at 298.15 K (Hartree): -437.88877
Free energy at 298.15 K (Hartree): -437.932472
Heat capacity at 298.15 K (cal/mol K): 33.805
Atomization energy at 0 K (kcal/mol): -1633.6412428751
Atomization energy at 298.15 K (kcal/mol): -1642.0743363261
Atomization enthalpy at 298.15 K (kcal/mol): -1650.964256329
Atomization free energy at 298.15 K (kcal/mol): -1524.92217108