Molecule SMILES: OC(C#N)C1CC(=O)C1
Rotational constants A, B, C (GHz): 3.52053, 0.95237, 0.78298
Dipole moment mu (Debye): 2.2069
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1367.8623
Zero-point vibrational energy (Hartree): 0.1222
Internal energy at 0 K (Hartree): -437.896749
Internal energy at 298.15 K (Hartree): -437.887796
Enthalpy at 298.15 K (Hartree): -437.886852
Free energy at 298.15 K (Hartree): -437.931639
Heat capacity at 298.15 K (cal/mol K): 32.031
Atomization energy at 0 K (kcal/mol): -1632.268253183
Atomization energy at 298.15 K (kcal/mol): -1640.870774064
Atomization enthalpy at 298.15 K (kcal/mol): -1649.760694067
Atomization free energy at 298.15 K (kcal/mol): -1524.3994560831