Molecule SMILES: CC1OC1(CC#N)C=O
Rotational constants A, B, C (GHz): 2.0774, 1.377, 0.9942
Dipole moment mu (Debye): 5.8802
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1214.8955
Zero-point vibrational energy (Hartree): 0.121245
Internal energy at 0 K (Hartree): -437.889822
Internal energy at 298.15 K (Hartree): -437.880519
Enthalpy at 298.15 K (Hartree): -437.879574
Free energy at 298.15 K (Hartree): -437.924871
Heat capacity at 298.15 K (cal/mol K): 32.46
Atomization energy at 0 K (kcal/mol): -1627.9214983401
Atomization energy at 298.15 K (kcal/mol): -1636.3043910711
Atomization enthalpy at 298.15 K (kcal/mol): -1645.193683565
Atomization free energy at 298.15 K (kcal/mol): -1520.152475171