Molecule SMILES: CC1OC1(C=O)C#N
Rotational constants A, B, C (GHz): 3.09961, 1.7886, 1.32609
Dipole moment mu (Debye): 3.0803
Isotropic polarizability alpha (Bohr^3): 60.58
HOMO energy (Hartree): -0.2875
LUMO energy (Hartree): -0.072
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 906.7922
Zero-point vibrational energy (Hartree): 0.09263
Internal energy at 0 K (Hartree): -398.593002
Internal energy at 298.15 K (Hartree): -398.585043
Enthalpy at 298.15 K (Hartree): -398.584099
Free energy at 298.15 K (Hartree): -398.62534
Heat capacity at 298.15 K (cal/mol K): 27.696
Atomization energy at 0 K (kcal/mol): -1345.8549478221
Atomization energy at 298.15 K (kcal/mol): -1352.414926908
Atomization enthalpy at 298.15 K (kcal/mol): -1359.526486405
Atomization free energy at 298.15 K (kcal/mol): -1258.882827931