Molecule SMILES: CC1CC(=O)OC1C#N
Rotational constants A, B, C (GHz): 2.47803, 1.43979, 1.07479
Dipole moment mu (Debye): 4.7918
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2855
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1121.2285
Zero-point vibrational energy (Hartree): 0.124451
Internal energy at 0 K (Hartree): -437.946199
Internal energy at 298.15 K (Hartree): -437.93796
Enthalpy at 298.15 K (Hartree): -437.937016
Free energy at 298.15 K (Hartree): -437.979365
Heat capacity at 298.15 K (cal/mol K): 30.11
Atomization energy at 0 K (kcal/mol): -1663.2985732331
Atomization energy at 298.15 K (kcal/mol): -1672.34913554
Atomization enthalpy at 298.15 K (kcal/mol): -1681.2390555431
Atomization free energy at 298.15 K (kcal/mol): -1554.347950617