Molecule SMILES: CC(=O)C1(C)OC1C#N
Rotational constants A, B, C (GHz): 2.19771, 1.48429, 1.13023
Dipole moment mu (Debye): 2.9802
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1120.0074
Zero-point vibrational energy (Hartree): 0.120445
Internal energy at 0 K (Hartree): -437.896937
Internal energy at 298.15 K (Hartree): -437.887384
Enthalpy at 298.15 K (Hartree): -437.886439
Free energy at 298.15 K (Hartree): -437.931765
Heat capacity at 298.15 K (cal/mol K): 33.438
Atomization energy at 0 K (kcal/mol): -1632.3862248751
Atomization energy at 298.15 K (kcal/mol): -1640.612240356
Atomization enthalpy at 298.15 K (kcal/mol): -1649.50153285
Atomization free energy at 298.15 K (kcal/mol): -1524.478522217