Molecule SMILES: CC1COC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.14721, 1.69152, 1.12628
Dipole moment mu (Debye): 5.3344
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2865
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1085.5766
Zero-point vibrational energy (Hartree): 0.124882
Internal energy at 0 K (Hartree): -437.945195
Internal energy at 298.15 K (Hartree): -437.936903
Enthalpy at 298.15 K (Hartree): -437.935959
Free energy at 298.15 K (Hartree): -437.978465
Heat capacity at 298.15 K (cal/mol K): 29.962
Atomization energy at 0 K (kcal/mol): -1662.6685541971
Atomization energy at 298.15 K (kcal/mol): -1671.685858527
Atomization enthalpy at 298.15 K (kcal/mol): -1680.5757785301
Atomization free energy at 298.15 K (kcal/mol): -1553.783192517