Molecule SMILES: CC1COC1C(=O)C#N
Rotational constants A, B, C (GHz): 2.67116, 1.29362, 1.06688
Dipole moment mu (Debye): 3.8632
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0915
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1147.6797
Zero-point vibrational energy (Hartree): 0.122504
Internal energy at 0 K (Hartree): -437.879204
Internal energy at 298.15 K (Hartree): -437.870175
Enthalpy at 298.15 K (Hartree): -437.86923
Free energy at 298.15 K (Hartree): -437.914334
Heat capacity at 298.15 K (cal/mol K): 31.105
Atomization energy at 0 K (kcal/mol): -1621.2586077781
Atomization energy at 298.15 K (kcal/mol): -1629.8134379751
Atomization enthalpy at 298.15 K (kcal/mol): -1638.702730469
Atomization free energy at 298.15 K (kcal/mol): -1513.540412838