Molecule SMILES: CC1OC(=O)CC1C#N
Rotational constants A, B, C (GHz): 3.19485, 1.22116, 0.97839
Dipole moment mu (Debye): 1.4694
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1166.7318
Zero-point vibrational energy (Hartree): 0.124681
Internal energy at 0 K (Hartree): -437.952011
Internal energy at 298.15 K (Hartree): -437.943788
Enthalpy at 298.15 K (Hartree): -437.942844
Free energy at 298.15 K (Hartree): -437.98516
Heat capacity at 298.15 K (cal/mol K): 30.068
Atomization energy at 0 K (kcal/mol): -1666.9456555411
Atomization energy at 298.15 K (kcal/mol): -1676.006257992
Atomization enthalpy at 298.15 K (kcal/mol): -1684.896177995
Atomization free energy at 298.15 K (kcal/mol): -1557.984365272